Create A Custom Molecule Filter File

Creates a custom molecule filter file based on a base default filterand user input.

Calculation Parameters

  • Maximum number of HOBT_esters groups (HOBT_esters) type: integer:
  • Maximum number of NS_beta_halothyl groups (NS_beta_halothyl) type: integer:
  • Maximum number of N_P_S_Halides groups (N_P_S_Halides) type: integer:
  • Maximum number of N_methoyl groups (N_methoyl) type: integer:
  • Maximum number of SCN2 groups (SCN2) type: integer:
  • Maximum number of acetal groups (acetal) type: integer:
  • Maximum number of acid groups (acid) type: integer:
  • Maximum number of acid_chloride groups (acid_chloride) type: integer:
  • Maximum number of acid_halide groups (acid_halide) type: integer:
  • Maximum number of acyclic_NCN groups (acyclic_NCN) type: integer:
  • Maximum number of acyclic_NS groups (acyclic_NS) type: integer:
  • Maximum number of acyl_cyanides groups (acyl_cyanides) type: integer:
  • Maximum number of acylhydrazide groups (acylhydrazide) type: integer:
  • Maximum number of adehyde groups (adehyde) type: integer:
  • Estimate Degrees of Freedom in Rings (adjust_rot_for_ring) type: string: ADJUST_ROT_FOR_RING: boolean for whether to estimate degrees of freedom in rings

    Choices: true, false
  • Maximum number of alcohol groups (alcohol) type: integer:
  • Maximum number of alkene groups (alkene) type: integer:
  • Maximum number of alkyl groups (alkyl) type: integer:
  • Maximum number of alkyl_halide groups (alkyl_halide) type: integer:
  • Maximum number of alkyl_phosphate groups (alkyl_phosphate) type: integer:
  • Maximum number of alkylaniline groups (alkylaniline) type: integer:
  • Maximum number of alkylating_agent groups (alkylating_agent) type: integer:
  • Maximum number of alkyne groups (alkyne) type: integer:
  • Allowed Elements (allowed_elements) type: string: ALLOWED_ELEMENTS: symbols of elements to allow, separated by commas
  • Maximum number of alphahalo_amine groups (alphahalo_amine) type: integer:
  • Maximum number of alphahalo_ketone groups (alphahalo_ketone) type: integer:
  • Maximum number of amide groups (amide) type: integer:
  • Maximum number of aminal groups (aminal) type: integer:
  • Maximum number of amine groups (amine) type: integer:
  • Maximum number of amino_acid groups (amino_acid) type: integer:
  • Maximum number of anhydride groups (anhydride) type: integer:
  • Maximum number of aniline groups (aniline) type: integer:
  • Maximum number of aniline_unsubstituted groups (aniline_unsubstituted) type: integer:
  • Maximum number of arene groups (arene) type: integer:
  • Maximum number of arenesulfonyl groups (arenesulfonyl) type: integer:
  • Maximum number of aryl groups (aryl) type: integer:
  • Maximum number of aryl_halide groups (aryl_halide) type: integer:
  • Maximum number of aryl_mono_BrI groups (aryl_mono_BrI) type: integer:
  • Maximum number of azide groups (azide) type: integer:
  • Maximum number of aziridine groups (aziridine) type: integer:
  • Maximum number of azo groups (azo) type: integer:
  • Maximum number of azocyanamides groups (azocyanamides) type: integer:
  • Maximum number of base groups (base) type: integer:
  • Filter Type (base_filter) type: string: If set, use one of the built in OEMolprop filters as base for filter.
    Default: Not Set
    Choices: Lead, Drug, BlockBuster, PAINS, Not Set
  • Maximum number of benzyl_ether groups (benzyl_ether) type: integer:
  • Maximum number of benzyloxycarbonyl_CBZ groups (benzyloxycarbonyl_CBZ) type: integer:
  • Maximum number of beta_azo_carbonyl groups (beta_azo_carbonyl) type: integer:
  • Maximum number of beta_carbonyl_quat_nitrogen groups (beta_carbonyl_quat_nitrogen) type: integer:
  • Maximum number of beta_halo_carbonyl groups (beta_halo_carbonyl) type: integer:
  • Maximum number of carbamate groups (carbamate) type: integer:
  • Maximum number of carbamic_acid groups (carbamic_acid) type: integer:
  • Maximum number of carbodiimide groups (carbodiimide) type: integer:
  • Maximum number of carbonate groups (carbonate) type: integer:
  • Maximum number of carbonyl groups (carbonyl) type: integer:
  • Maximum number of carboxylic_acid groups (carboxylic_acid) type: integer:
  • Maximum number of cation_C_Cl_I_P_or_S groups (cation_C_Cl_I_P_or_S) type: integer:
  • Maximum number of charge groups (charge) type: integer:
  • CPUs (cpu_count) type: integer: The number of CPUs to run this cube with
    Default: 1 , Min: 1, Max: 128
  • Cube Metrics (cube_metrics) type: string: Set of metrics to be collected

    Choices: cpu, disk, memory, network
  • Custom Filter String Input (custom_string_input) type: string: Separate Custom Lines of Filter File by a Semicolon to Add as Input. These will overrideany settings fromfloe UI or provided base filter files.
  • Maximum number of cyanohydrins groups (cyanohydrins) type: integer:
  • Maximum number of cycloheximide_derivatives groups (cycloheximide_derivatives) type: integer:
  • Maximum number of cyclopropyl groups (cyclopropyl) type: integer:
  • Maximum number of cytochalasin_derivatives groups (cytochalasin_derivatives) type: integer:
  • Maximum number of di_peptide groups (di_peptide) type: integer:
  • Maximum number of dioxamide_6MR groups (dioxamide_6MR) type: integer:
  • Maximum number of dioxolane_5MR groups (dioxolane_5MR) type: integer:
  • Temporary Disk Space (MiB) (disk_space) type: decimal: The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 5120.0 , Min: 128.0, Max: 8589934592
  • Maximum number of disulfide groups (disulfide) type: integer:
  • Maximum number of dithioacetal groups (dithioacetal) type: integer:
  • Maximum number of dye groups (dye) type: integer:
  • Eliminate Known Aggregators (elim_known_agg) type: string: AGGREGATORS: eliminate known aggregators

    Choices: true, false
  • Eliminate Predicated Aggregators (elim_pred_agg) type: string: PRED_AGG: eliminate known aggregators

    Choices: true, false
  • Eliminate Metals (eliminate_metals) type: string: ELIMINATE_METALS: symbols of metals to eliminate, separated by commas
  • Maximum number of enamine groups (enamine) type: integer:
  • Maximum number of enol_ether groups (enol_ether) type: integer:
  • Maximum number of epoxide groups (epoxide) type: integer:
  • Maximum number of ester groups (ester) type: integer:
  • Maximum number of ether groups (ether) type: integer:
  • Custom Filter Filename (filename) type: file_out: The name used forcustom filter file that is output.
    Default: custom_filter_file.txt
  • Maximum number of fluorenylmethoxycarbonyl_Fmoc groups (fluorenylmethoxycarbonyl_Fmoc) type: integer:
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • GSK Veber filter (gsk_veber) type: string: GSK_VEBER: PSA>140 or >10 rot bonds

    Choices: true, false
  • Maximum number of guanidine groups (guanidine) type: integer:
  • Maximum number of halide groups (halide) type: integer:
  • Maximum number of halo_alkene groups (halo_alkene) type: integer:
  • Maximum number of halo_amine groups (halo_amine) type: integer:
  • Maximum number of halopyrimidine groups (halopyrimidine) type: integer:
  • Maximum number of hemiacetal groups (hemiacetal) type: integer:
  • Maximum number of hemiaminal groups (hemiaminal) type: integer:
  • Maximum number of hemiketal groups (hemiketal) type: integer:
  • Maximum number of hetatm groups (hetatm) type: integer:
  • Maximum number of hetero_hetero groups (hetero_hetero) type: integer:
  • Maximum number of hydrazine groups (hydrazine) type: integer:
  • Maximum number of hydrazone groups (hydrazone) type: integer:
  • Maximum number of hydroxamic_acid groups (hydroxamic_acid) type: integer:
  • Maximum number of hydroxyl groups (hydroxyl) type: integer:
  • Maximum number of hydroxylamine groups (hydroxylamine) type: integer:
  • Maximum number of imidoyl_chlorides groups (imidoyl_chlorides) type: integer:
  • Maximum number of imine groups (imine) type: integer:
  • Maximum number of imino groups (imino) type: integer:
  • Instance Tags (instance_tags) type: string: Only run on machines with matching tags (comma separated)
    Default: “”
  • Instance Type (instance_type) type: string: The type of instance that this cube needs to be run on
  • Maximum number of iodine groups (iodine) type: integer:
  • Maximum number of iodoso groups (iodoso) type: integer:
  • Maximum number of iodoxy groups (iodoxy) type: integer:
  • Maximum number of isocyanate groups (isocyanate) type: integer:
  • Maximum number of isonitrile groups (isonitrile) type: integer:
  • Maximum number of isothiocyanate groups (isothiocyanate) type: integer:
  • Maximum number of ketal groups (ketal) type: integer:
  • Maximum number of ketone groups (ketone) type: integer:
  • Maximum number of lactam groups (lactam) type: integer:
  • Maximum number of lactone groups (lactone) type: integer:
  • Maximum number of lawesson_s_reagent groups (lawesson_s_reagent) type: integer:
  • Maximum number of long_aliphatic_chain groups (long_aliphatic_chain) type: integer:
  • Maximum number of malonic groups (malonic) type: integer:
  • Maximum 2D Polar Surface Area (max_2d_psa) type: decimal: MAX_2D_PSA: maximum 2D polar surface area
  • Minimum Anionic Carbons (max_anion_c) type: integer: MAX_ANION_C: Maximum number of anionic carbons
  • Max Backlog Wait (max_backlog_wait) type: integer: The max time (in seconds) that a cube will be backlogged on a group before being re-evaluated
    Default: 600 , Min: 300
  • Minimum Carbons (max_carbons) type: integer: MIN_CARBONS: Minimum number of carbons
  • Maximum Number of Chiral Centers (max_chiral_centers) type: integer: MAX_CHIRAL_CENTERS: Maximum number of chiral centers.
  • Maximum Number of Functional Groups (max_functional_groups) type: integer: MAX_FCNGRP: Maximum number of functional groups
  • Maximum Number Hydrogen Acceptors (max_h_acceptors) type: integer: MAX_HBOND_ACCEPTORS: maximum number of hydrogen-bond acceptors
  • Maximum Number Hydrogen Donors (max_h_donors) type: integer: MAX_HBOND_DONORS: maximum number of hydrogen-bond donors
  • Maximum Halide Fraction (max_halide_fraction) type: decimal: MAX_HALIDE_FRACTION: Maximum halide fraction
  • Maximum Heteroatom / Carbon Ratio (max_het_c_ratio) type: decimal: MAX_Het_C_Ratio: Maximum heteroatom to carbon ratio
  • Maximum Heteroatoms (max_heteroatoms) type: integer: MAX_HETEROATOMS: maximum number of heteroatoms
  • Maximum number of heavy atoms (max_hvy_atoms) type: integer: MAX_NUM_HVY: maximum number of heavy atoms
  • Maximum Number Hydrogen Acceptors (max_lipinski_acceptors) type: integer: MAX_LIPINSKI_ACCEPTORS: Maximum number of oxygen & nitrogen atoms
  • Maximum Number Lipinski Donors (max_lipinski_donors) type: integer: MAX_LIPINSKI_DONORS: Maximum number of hydrogens on O & N atoms
  • Maximum Lipinski Violations (max_lipinski_violations) type: integer: MAX_LIPINSKI: maximum number of lipinski violations
  • Maximum Molecular Weight (max_mol_wt) type: integer: MAX_MOLWT: Maximum molecular weight for a molecule to pass filter.
  • Maximum Rigid Bonds (max_rigid_bonds) type: integer: MAX_RIGID_BONDS: maximum number of rigid bonds
  • Maximum Ring Size (max_ring_size) type: integer: MAX_RING_SIZE: maximum number of atoms in a ring system
  • Maximum number of ring systems (max_ring_systems) type: integer: MAX_RING_SYS: maximum number of ring systems
  • Maximum Rotatable Bonds (max_rot_bonds) type: integer: MAX_ROT_BONDS: maximum number of rotatable bonds
  • Maximum Sum Formal Charges (max_sum_crg) type: integer: MAX_COUNT_FORMAL_CRG: Maximum number of formal charges.
  • Maximum unbranched atoms (max_unbranched) type: integer: MAX_UNBRANCHED: Maximum number of connected unbranched non-ring atoms
  • Maximum Unbranched Carbon Atoms (max_unbranched_carbon) type: integer: MAX_UNBRANCHED_C: Maximum number of connected unbranched non-ring carbon atoms
  • Maximum Unspecified Atom Stereos (max_unspecified_atom_stereos) type: integer: MAX_UNSPECIFIED_ATOM_STEREOS: Maximum unspecified atom stereos
  • Maximum Unspecified Bond Stereos (max_unspecified_bond_stereos) type: integer: MAX_UNSPECIFIED_BOND_STEREOS: Maximum unspecified bond stereos
  • Maximum XLogP (max_xlogp) type: decimal: MAX_XLOGP: Maximum XLogP for a molecule.
  • Memory (MiB) (memory_mb) type: decimal: The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 1800 , Min: 256.0, Max: 8589934592
  • Maximum number of mercapto groups (mercapto) type: integer:
  • Maximum number of methoxyethoxymethyl_MEM groups (methoxyethoxymethyl_MEM) type: integer:
  • Maximum number of methyl_ketone groups (methyl_ketone) type: integer:
  • Metric Period (metric_period) type: decimal: How often to sample metrics, in seconds
    Default: 60
    Choices: 1, 5, 10, 30, 60, 120, 180, 240, 300, Min: 1, Max: 300
  • Maximum number of michael_acceptor groups (michael_acceptor) type: integer:
  • Minimum 2D Polar Surface Area (min_2d_psa) type: decimal: MIN_2D_PSA: minimum 2D polar surface area
  • Minimum ABS (min_abs) type: decimal: MIN_ABS: Minimum probability F>10% in rats
  • Minimum Anionic Carbons (min_anion_c) type: integer: MIN_ANION_C: Minimum number of anionic carbons
  • Minimum Carbons (min_carbons) type: integer: MIN_CARBONS: Minimum number of carbons
  • Mininum Number of Chiral Centers (min_chiral_centers) type: integer: MIN_CHIRAL_CENTERS: Minimum number of chiral centers
  • Minimum Number of Functional Groups (min_functional_groups) type: integer: MIN_FCNGRP: Minimum number of functional groups
  • Minimum Number Hydrogen Acceptors (min_h_acceptors) type: integer: MIN_HBOND_ACCEPTORS: minimum number of hydrogen-bond acceptors
  • Minimum Number Hydrogen Donors (min_h_donors) type: integer: MIN_HBOND_DONORS: minimum number of hydrogen-bond donors
  • Minimum Halide Fraction (min_halide_fraction) type: decimal: MIN_HALIDE_FRACTION: Minimum halide fraction
  • Minimum Heteroatom / Carbon Ratio (min_het_c_ratio) type: decimal: MIN_Het_C_Ratio: Minimum heteroatom to carbon ratio
  • Minimum Heteroatoms (min_heteroatoms) type: integer: MAX_HETEROATOMS: minimum number of heteroatoms
  • Minimum Heavy Atoms (min_hvy_atoms) type: integer: MIN_NUM_HVY: minimum number of heavy atoms.
  • Minimum Number Hydrogen Acceptors (min_lipinski_acceptors) type: integer: MIN_LIPINSKI_ACCEPTORS: Minimum number of oxygen & nitrogen atoms
  • Minimum Number Lipinski Donors (min_lipinski_donors) type: integer: MIN_LIPINSKI_DONORS: Minimum number of hydrogens on O & N atoms
  • Minimum Molecular Weight (min_mol_wt) type: integer: MIN_MOLWT: Minimum molecular weight for a molecule to pass filter.
  • Minimum Rigid Bonds (min_rigid_bonds) type: integer: MIN_RIGID_BONDS: minimum number of rigid bonds
  • Minimum Ring Size (min_ring_size) type: integer: MIN_RING_SIZE: minimum number of atoms in a ring system
  • Minimum number of Ring Systems (min_ring_systems) type: integer: MIN_RING_SYS: minimum number of ring systems
  • Minimum Rotatable Bonds (min_rot_bonds) type: integer: MIN_ROT_BONDS: minimum number of rotatable bonds
  • Minimum Solubility (min_solubility) type: string: MIN_SOLUBILITY: Minimum solubility
    Default: not_set
    Choices: insoluble, poorly, moderately, soluble, very, highly, not_set
  • Maximum Molecular Weight (min_sum_crg) type: integer: MIN_COUNT_FORMAL_CRG: Minimum number of formal charges
  • Minimum Unbranched Atoms (min_unbranched) type: integer: MIN_UNBRANCHED: Minimum number of connected unbranched non-ring atoms
  • Minimum Unbranched Carbon Atoms (min_unbranched_carbon) type: integer: MIN_UNBRANCHED_C: Minimum number of connected unbranched non-ring carbon atoms
  • Minimum Unspecified Atom Stereos (min_unspecified_atom_stereos) type: integer: MIN_UNSPECIFIED_ATOM_STEREOS: Minimum unspecified atom stereos
  • Minimum Unspecified Bond Stereos (min_unspecified_bond_stereos) type: integer: MIN_UNSPECIFIED_BOND_STEREOS: Minimum unspecified bond stereos
  • Minimum XLogP (min_xlogp) type: decimal: MIN_XLOGP: Minimum XLogP for a molecule.
  • Screen for atoms with unknown MMFF atom types (mmff_type_check) type: string: MMFFTYPECHECK: screen for atoms with unknown MMFF atom types
  • Maximum number of monensin_derivatives groups (monensin_derivatives) type: integer:
  • Maximum number of mono_alkene groups (mono_alkene) type: integer:
  • Maximum number of mono_alkyne groups (mono_alkyne) type: integer:
  • Maximum number of nitrile groups (nitrile) type: integer:
  • Maximum number of nitro groups (nitro) type: integer:
  • Maximum number of nitroso groups (nitroso) type: integer:
  • Maximum number of nonacylhydrazone groups (nonacylhydrazone) type: integer:
  • Maximum number of noxide groups (noxide) type: integer:
  • Maximum number of nucleophile groups (nucleophile) type: integer:
  • Maximum number of organometallic groups (organometallic) type: integer:
  • Maximum number of oxalyl groups (oxalyl) type: integer:
  • Maximum number of oxaziridine groups (oxaziridine) type: integer:
  • Maximum number of oxime groups (oxime) type: integer:
  • Maximum number of oxygen_cation groups (oxygen_cation) type: integer:
  • Maximum number of paranitrophenyl_esters groups (paranitrophenyl_esters) type: integer:
  • Maximum number of pentafluorophenyl_esters groups (pentafluorophenyl_esters) type: integer:
  • Maximum number of perhalo_ketone groups (perhalo_ketone) type: integer:
  • Maximum number of peroxide groups (peroxide) type: integer:
  • Pharmacopia (pharmacopia) type: string: PHARMACOPIA: LogP > 5.88 or PSA > 131.6

    Choices: true, false
  • Maximum number of phenol groups (phenol) type: integer:
  • Maximum number of phosphanes groups (phosphanes) type: integer:
  • Maximum number of phosphinic_acid groups (phosphinic_acid) type: integer:
  • Maximum number of phosphonamide groups (phosphonamide) type: integer:
  • Maximum number of phosphonic_acid groups (phosphonic_acid) type: integer:
  • Maximum number of phosphonic_ester groups (phosphonic_ester) type: integer:
  • Maximum number of phosphonylnitrile groups (phosphonylnitrile) type: integer:
  • Maximum number of phosphoramides groups (phosphoramides) type: integer:
  • Maximum number of phosphoranes groups (phosphoranes) type: integer:
  • Maximum number of phosphoric_acid groups (phosphoric_acid) type: integer:
  • Maximum number of phosphoric_ester groups (phosphoric_ester) type: integer:
  • Maximum number of phosphoryl groups (phosphoryl) type: integer:
  • Maximum number of phthalimides_PHT groups (phthalimides_PHT) type: integer:
  • Thread limit per CPU (pids_per_cpu_limit) type: integer: The number of threads per CPU
    Default: 32
  • Maximum number of polyenes groups (polyenes) type: integer:
  • Maximum number of primary_amine groups (primary_amine) type: integer:
  • Maximum number of propiolactones groups (propiolactones) type: integer:
  • Count S and P as polar atoms for polar surface area (psa_use_sandp) type: string: PSA_USE_SandP: Count S and P as polar atoms

    Choices: true, false
  • Maximum number of pseudo_amine groups (pseudo_amine) type: integer:
  • Maximum number of quinone groups (quinone) type: integer:
  • Maximum number of ring groups (ring) type: integer:
  • Maximum number of saponin_derivates groups (saponin_derivates) type: integer:
  • Maximum number of secondary_amine groups (secondary_amine) type: integer:
  • Shared Memory (MiB) (shared_memory_mb) type: decimal: The amount of shared memory to allow a container to address
    Default: 64
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required
  • Maximum number of squalestatin_derivatives groups (squalestatin_derivatives) type: integer:
  • Maximum number of suflide groups (suflide) type: integer:
  • Maximum number of sulfinimine groups (sulfinimine) type: integer:
  • Maximum number of sulfinylthio groups (sulfinylthio) type: integer:
  • Maximum number of sulfonamide groups (sulfonamide) type: integer:
  • Maximum number of sulfone groups (sulfone) type: integer:
  • Maximum number of sulfonic_acid groups (sulfonic_acid) type: integer:
  • Maximum number of sulfonic_ester groups (sulfonic_ester) type: integer:
  • Maximum number of sulfonimine groups (sulfonimine) type: integer:
  • Maximum number of sulfonyl_halide groups (sulfonyl_halide) type: integer:
  • Maximum number of sulfonylnitrile groups (sulfonylnitrile) type: integer:
  • Maximum number of sulfonylurea groups (sulfonylurea) type: integer:
  • Maximum number of sulfoxide groups (sulfoxide) type: integer:
  • Maximum number of t_butoxycarbonyl_tBOC groups (t_butoxycarbonyl_tBOC) type: integer:
  • Maximum number of t_butyl_ether groups (t_butyl_ether) type: integer:
  • Maximum number of t_butyldimethylsilyl_TBDMS groups (t_butyldimethylsilyl_TBDMS) type: integer:
  • Maximum number of t_butyldiphenylsilyl_TBDPS groups (t_butyldiphenylsilyl_TBDPS) type: integer:
  • Maximum number of terminal_vinyl groups (terminal_vinyl) type: integer:
  • Maximum number of tertiary_amine groups (tertiary_amine) type: integer:
  • Maximum number of tetrahydropyran_THP groups (tetrahydropyran_THP) type: integer:
  • Maximum number of thioamide groups (thioamide) type: integer:
  • Maximum number of thiocarbamate groups (thiocarbamate) type: integer:
  • Maximum number of thiocarbonyl groups (thiocarbonyl) type: integer:
  • Maximum number of thioester groups (thioester) type: integer:
  • Maximum number of thiol groups (thiol) type: integer:
  • Maximum number of thiourea groups (thiourea) type: integer:
  • Maximum number of triacyloxime groups (triacyloxime) type: integer:
  • Maximum number of triazine groups (triazine) type: integer:
  • Maximum number of tricarbo_phosphene groups (tricarbo_phosphene) type: integer:
  • Maximum number of triflates groups (triflates) type: integer:
  • Maximum number of triisopropylsilyl_TIPS groups (triisopropylsilyl_TIPS) type: integer:
  • Maximum number of trimethylsilyl_TMS groups (trimethylsilyl_TMS) type: integer:
  • Screen for unusual valences or charges (type_check) type: string: TYPECHECK: screen for unusual valences or charges
  • Maximum number of unbranched_chain groups (unbranched_chain) type: integer:
  • Maximum number of urea groups (urea) type: integer:

Functional Groups: A

Set maximum allowed, for built in functional groups in letter range: Functional Groups: A
  • Maximum number of acetal groups (acetal) type: integer:
  • Maximum number of acid groups (acid) type: integer:
  • Maximum number of acid_chloride groups (acid_chloride) type: integer:
  • Maximum number of acid_halide groups (acid_halide) type: integer:
  • Maximum number of acyclic_NCN groups (acyclic_NCN) type: integer:
  • Maximum number of acyclic_NS groups (acyclic_NS) type: integer:
  • Maximum number of acyl_cyanides groups (acyl_cyanides) type: integer:
  • Maximum number of acylhydrazide groups (acylhydrazide) type: integer:
  • Maximum number of alcohol groups (alcohol) type: integer:
  • Maximum number of adehyde groups (adehyde) type: integer:
  • Maximum number of alkene groups (alkene) type: integer:
  • Maximum number of alkyl groups (alkyl) type: integer:
  • Maximum number of alkyl_halide groups (alkyl_halide) type: integer:
  • Maximum number of alkyl_phosphate groups (alkyl_phosphate) type: integer:
  • Maximum number of alkylaniline groups (alkylaniline) type: integer:
  • Maximum number of alkylating_agent groups (alkylating_agent) type: integer:
  • Maximum number of alkyne groups (alkyne) type: integer:
  • Maximum number of alphahalo_amine groups (alphahalo_amine) type: integer:
  • Maximum number of alphahalo_ketone groups (alphahalo_ketone) type: integer:
  • Maximum number of amide groups (amide) type: integer:
  • Maximum number of aminal groups (aminal) type: integer:
  • Maximum number of amine groups (amine) type: integer:
  • Maximum number of amino_acid groups (amino_acid) type: integer:
  • Maximum number of anhydride groups (anhydride) type: integer:
  • Maximum number of aniline groups (aniline) type: integer:
  • Maximum number of aniline_unsubstituted groups (aniline_unsubstituted) type: integer:
  • Maximum number of arene groups (arene) type: integer:
  • Maximum number of arenesulfonyl groups (arenesulfonyl) type: integer:
  • Maximum number of aryl groups (aryl) type: integer:
  • Maximum number of aryl_halide groups (aryl_halide) type: integer:
  • Maximum number of aryl_mono_BrI groups (aryl_mono_BrI) type: integer:
  • Maximum number of azide groups (azide) type: integer:
  • Maximum number of aziridine groups (aziridine) type: integer:
  • Maximum number of azo groups (azo) type: integer:
  • Maximum number of azocyanamides groups (azocyanamides) type: integer:

Functional Groups: B

Set maximum allowed, for built in functional groups in letter range: Functional Groups: B
  • Maximum number of base groups (base) type: integer:
  • Maximum number of benzyl_ether groups (benzyl_ether) type: integer:
  • Maximum number of benzyloxycarbonyl_CBZ groups (benzyloxycarbonyl_CBZ) type: integer:
  • Maximum number of beta_azo_carbonyl groups (beta_azo_carbonyl) type: integer:
  • Maximum number of beta_carbonyl_quat_nitrogen groups (beta_carbonyl_quat_nitrogen) type: integer:
  • Maximum number of beta_halo_carbonyl groups (beta_halo_carbonyl) type: integer:

Functional Groups: C to E

Set maximum allowed, for built in functional groups in letter range: Functional Groups: C to E
  • Maximum number of carbamate groups (carbamate) type: integer:
  • Maximum number of carbamic_acid groups (carbamic_acid) type: integer:
  • Maximum number of carbodiimide groups (carbodiimide) type: integer:
  • Maximum number of carbonate groups (carbonate) type: integer:
  • Maximum number of carbonyl groups (carbonyl) type: integer:
  • Maximum number of carboxylic_acid groups (carboxylic_acid) type: integer:
  • Maximum number of cation_C_Cl_I_P_or_S groups (cation_C_Cl_I_P_or_S) type: integer:
  • Maximum number of charge groups (charge) type: integer:
  • Maximum number of cyanohydrins groups (cyanohydrins) type: integer:
  • Maximum number of cycloheximide_derivatives groups (cycloheximide_derivatives) type: integer:
  • Maximum number of cyclopropyl groups (cyclopropyl) type: integer:
  • Maximum number of cytochalasin_derivatives groups (cytochalasin_derivatives) type: integer:
  • Maximum number of di_peptide groups (di_peptide) type: integer:
  • Maximum number of dioxamide_6MR groups (dioxamide_6MR) type: integer:
  • Maximum number of dioxolane_5MR groups (dioxolane_5MR) type: integer:
  • Maximum number of disulfide groups (disulfide) type: integer:
  • Maximum number of dithioacetal groups (dithioacetal) type: integer:
  • Maximum number of dye groups (dye) type: integer:
  • Maximum number of enamine groups (enamine) type: integer:
  • Maximum number of enol_ether groups (enol_ether) type: integer:
  • Maximum number of epoxide groups (epoxide) type: integer:
  • Maximum number of ester groups (ester) type: integer:
  • Maximum number of ether groups (ether) type: integer:

Functional Groups: F to H

Set maximum allowed, for built in functional groups in letter range: Functional Groups: F to H
  • Maximum number of fluorenylmethoxycarbonyl_Fmoc groups (fluorenylmethoxycarbonyl_Fmoc) type: integer:
  • Maximum number of guanidine groups (guanidine) type: integer:
  • Maximum number of halide groups (halide) type: integer:
  • Maximum number of halo_alkene groups (halo_alkene) type: integer:
  • Maximum number of halo_amine groups (halo_amine) type: integer:
  • Maximum number of halopyrimidine groups (halopyrimidine) type: integer:
  • Maximum number of hemiacetal groups (hemiacetal) type: integer:
  • Maximum number of hemiaminal groups (hemiaminal) type: integer:
  • Maximum number of hemiketal groups (hemiketal) type: integer:
  • Maximum number of hetatm groups (hetatm) type: integer:
  • Maximum number of hetero_hetero groups (hetero_hetero) type: integer:
  • Maximum number of HOBT_esters groups (HOBT_esters) type: integer:
  • Maximum number of hydrazine groups (hydrazine) type: integer:
  • Maximum number of hydrazone groups (hydrazone) type: integer:
  • Maximum number of hydroxamic_acid groups (hydroxamic_acid) type: integer:
  • Maximum number of hydroxyl groups (hydroxyl) type: integer:
  • Maximum number of hydroxylamine groups (hydroxylamine) type: integer:

Functional Groups: I to L

Set maximum allowed, for built in functional groups in letter range: Functional Groups: I to L
  • Maximum number of imidoyl_chlorides groups (imidoyl_chlorides) type: integer:
  • Maximum number of imine groups (imine) type: integer:
  • Maximum number of imino groups (imino) type: integer:
  • Maximum number of iodine groups (iodine) type: integer:
  • Maximum number of iodoso groups (iodoso) type: integer:
  • Maximum number of iodoxy groups (iodoxy) type: integer:
  • Maximum number of isocyanate groups (isocyanate) type: integer:
  • Maximum number of isonitrile groups (isonitrile) type: integer:
  • Maximum number of isothiocyanate groups (isothiocyanate) type: integer:
  • Maximum number of ketal groups (ketal) type: integer:
  • Maximum number of ketone groups (ketone) type: integer:
  • Maximum number of lactam groups (lactam) type: integer:
  • Maximum number of lactone groups (lactone) type: integer:
  • Maximum number of lawesson_s_reagent groups (lawesson_s_reagent) type: integer:
  • Maximum number of long_aliphatic_chain groups (long_aliphatic_chain) type: integer:

Functional Groups: M to N

Set maximum allowed, for built in functional groups in letter range: Functional Groups: M to N
  • Maximum number of malonic groups (malonic) type: integer:
  • Maximum number of mercapto groups (mercapto) type: integer:
  • Maximum number of methoxyethoxymethyl_MEM groups (methoxyethoxymethyl_MEM) type: integer:
  • Maximum number of methyl_ketone groups (methyl_ketone) type: integer:
  • Maximum number of michael_acceptor groups (michael_acceptor) type: integer:
  • Maximum number of monensin_derivatives groups (monensin_derivatives) type: integer:
  • Maximum number of mono_alkene groups (mono_alkene) type: integer:
  • Maximum number of mono_alkyne groups (mono_alkyne) type: integer:
  • Maximum number of nitrile groups (nitrile) type: integer:
  • Maximum number of nitro groups (nitro) type: integer:
  • Maximum number of nitroso groups (nitroso) type: integer:
  • Maximum number of N_methoyl groups (N_methoyl) type: integer:
  • Maximum number of nonacylhydrazone groups (nonacylhydrazone) type: integer:
  • Maximum number of noxide groups (noxide) type: integer:
  • Maximum number of N_P_S_Halides groups (N_P_S_Halides) type: integer:
  • Maximum number of NS_beta_halothyl groups (NS_beta_halothyl) type: integer:
  • Maximum number of nucleophile groups (nucleophile) type: integer:

Functional Groups: O to R

Set maximum allowed, for built in functional groups in letter range: Functional Groups: O to R
  • Maximum number of organometallic groups (organometallic) type: integer:
  • Maximum number of oxalyl groups (oxalyl) type: integer:
  • Maximum number of oxaziridine groups (oxaziridine) type: integer:
  • Maximum number of oxime groups (oxime) type: integer:
  • Maximum number of oxygen_cation groups (oxygen_cation) type: integer:
  • Maximum number of paranitrophenyl_esters groups (paranitrophenyl_esters) type: integer:
  • Maximum number of pentafluorophenyl_esters groups (pentafluorophenyl_esters) type: integer:
  • Maximum number of perhalo_ketone groups (perhalo_ketone) type: integer:
  • Maximum number of peroxide groups (peroxide) type: integer:
  • Maximum number of phenol groups (phenol) type: integer:
  • Maximum number of phosphanes groups (phosphanes) type: integer:
  • Maximum number of phosphinic_acid groups (phosphinic_acid) type: integer:
  • Maximum number of phosphonamide groups (phosphonamide) type: integer:
  • Maximum number of phosphonic_acid groups (phosphonic_acid) type: integer:
  • Maximum number of phosphonic_ester groups (phosphonic_ester) type: integer:
  • Maximum number of phosphonylnitrile groups (phosphonylnitrile) type: integer:
  • Maximum number of phosphoramides groups (phosphoramides) type: integer:
  • Maximum number of phosphoranes groups (phosphoranes) type: integer:
  • Maximum number of phosphoric_acid groups (phosphoric_acid) type: integer:
  • Maximum number of phosphoric_ester groups (phosphoric_ester) type: integer:
  • Maximum number of phosphoryl groups (phosphoryl) type: integer:
  • Maximum number of phthalimides_PHT groups (phthalimides_PHT) type: integer:
  • Maximum number of polyenes groups (polyenes) type: integer:
  • Maximum number of primary_amine groups (primary_amine) type: integer:
  • Maximum number of propiolactones groups (propiolactones) type: integer:
  • Maximum number of pseudo_amine groups (pseudo_amine) type: integer:
  • Maximum number of quinone groups (quinone) type: integer:
  • Maximum number of ring groups (ring) type: integer:

Functional Groups: S

Set maximum allowed, for built in functional groups in letter range: Functional Groups: S
  • Maximum number of saponin_derivates groups (saponin_derivates) type: integer:
  • Maximum number of SCN2 groups (SCN2) type: integer:
  • Maximum number of secondary_amine groups (secondary_amine) type: integer:
  • Maximum number of squalestatin_derivatives groups (squalestatin_derivatives) type: integer:
  • Maximum number of suflide groups (suflide) type: integer:
  • Maximum number of sulfinimine groups (sulfinimine) type: integer:
  • Maximum number of sulfinylthio groups (sulfinylthio) type: integer:
  • Maximum number of sulfonamide groups (sulfonamide) type: integer:
  • Maximum number of sulfone groups (sulfone) type: integer:
  • Maximum number of sulfonic_acid groups (sulfonic_acid) type: integer:
  • Maximum number of sulfonic_ester groups (sulfonic_ester) type: integer:
  • Maximum number of sulfonimine groups (sulfonimine) type: integer:
  • Maximum number of sulfonyl_halide groups (sulfonyl_halide) type: integer:
  • Maximum number of sulfonylnitrile groups (sulfonylnitrile) type: integer:
  • Maximum number of sulfonylurea groups (sulfonylurea) type: integer:
  • Maximum number of sulfoxide groups (sulfoxide) type: integer:

Functional Groups: T to U

Set maximum allowed, for built in functional groups in letter range: Functional Groups: T to U
  • Maximum number of t_butyldimethylsilyl_TBDMS groups (t_butyldimethylsilyl_TBDMS) type: integer:
  • Maximum number of t_butyldiphenylsilyl_TBDPS groups (t_butyldiphenylsilyl_TBDPS) type: integer:
  • Maximum number of t_butyl_ether groups (t_butyl_ether) type: integer:
  • Maximum number of t_butoxycarbonyl_tBOC groups (t_butoxycarbonyl_tBOC) type: integer:
  • Maximum number of terminal_vinyl groups (terminal_vinyl) type: integer:
  • Maximum number of tertiary_amine groups (tertiary_amine) type: integer:
  • Maximum number of tetrahydropyran_THP groups (tetrahydropyran_THP) type: integer:
  • Maximum number of thioamide groups (thioamide) type: integer:
  • Maximum number of thiocarbamate groups (thiocarbamate) type: integer:
  • Maximum number of thiocarbonyl groups (thiocarbonyl) type: integer:
  • Maximum number of thioester groups (thioester) type: integer:
  • Maximum number of thiol groups (thiol) type: integer:
  • Maximum number of thiourea groups (thiourea) type: integer:
  • Maximum number of triacyloxime groups (triacyloxime) type: integer:
  • Maximum number of triazine groups (triazine) type: integer:
  • Maximum number of tricarbo_phosphene groups (tricarbo_phosphene) type: integer:
  • Maximum number of triflates groups (triflates) type: integer:
  • Maximum number of triisopropylsilyl_TIPS groups (triisopropylsilyl_TIPS) type: integer:
  • Maximum number of trimethylsilyl_TMS groups (trimethylsilyl_TMS) type: integer:
  • Maximum number of unbranched_chain groups (unbranched_chain) type: integer:
  • Maximum number of urea groups (urea) type: integer:

Hardware Parameters

Machine hardware requirements
  • Memory (MiB) (memory_mb) type: decimal: The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 1800 , Min: 256.0, Max: 8589934592
  • Shared Memory (MiB) (shared_memory_mb) type: decimal: The amount of shared memory to allow a container to address
    Default: 64
  • Thread limit per CPU (pids_per_cpu_limit) type: integer: The number of threads per CPU
    Default: 32
  • Max Backlog Wait (max_backlog_wait) type: integer: The max time (in seconds) that a cube will be backlogged on a group before being re-evaluated
    Default: 600 , Min: 300
  • Temporary Disk Space (MiB) (disk_space) type: decimal: The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 5120.0 , Min: 128.0, Max: 8589934592
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • CPUs (cpu_count) type: integer: The number of CPUs to run this cube with
    Default: 1 , Min: 1, Max: 128
  • Instance Type (instance_type) type: string: The type of instance that this cube needs to be run on
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required
  • Instance Tags (instance_tags) type: string: Only run on machines with matching tags (comma separated)
    Default: “”

Metrics Parameters

Cube Metric Parameters
  • Metric Period (None) type: decimal: How often to sample metrics, in seconds
    Default: 60
    Choices: 1, 5, 10, 30, 60, 120, 180, 240, 300, Min: 1, Max: 300
  • Cube Metrics (None) type: string: Set of metrics to be collected

    Choices: cpu, disk, memory, network