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