Dataset Filtering – Create Custom Filter¶

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

Description

Create a custom molecule filter file compatible with the OEMolProp toolkit.

Further details on the parameter settings below can be found in the OEMolProp documentation.

Parameters in the “Filter Customization from Files or String” group can be used to incorporate filter properties from existing filter files or filter strings, or from built-in OpenEye filters. If a parameter is both set in a custom file, built-in file, or string and also set in the floe parameters, the parameter setting will override the setting from the custom file or string.

The filter file produced by this floe can be used by the ‘Dataset Filtering – Custom or Built-in Filter Types’ floe, and in any other floe using a customized filter file as input. It can also be used directly with the OpenEye OEMolProp toolkit in scripts to construct a custom OEFilter object.

Promoted Parameters

Title in user interface (promoted name)

Outputs

Custom Filter File Name (custom_filter_file_name): Name of the custom output filter file.

Filter Customization from Files or String

Base Filter (base_filter): One of the OpenEye default filters to optionally use as a base for typical drug filter settings. Settings that are set in the parameters below or in a custom provided filter file will override any corresponding settings in this file.

Custom String to Add to Base Filter (custom_filter_string): Optional String Input of filter lines, separated by semicolons. Will be overridden by base parameters set in either base file above or parameters provided in the floe UI.

Overall Molecule Filter Parameters

Minimum Solubility (min_solubility): MIN_SOLUBILITY: Minimum solubility

Minimum Molecular Weight (min_mol_wt): MIN_MOLWT: Minimum molecular weight for a molecule to pass filter.

Maximum Molecular Weight (max_mol_wt): MAX_MOLWT: Maximum molecular weight for a molecule to pass filter.

Minimum XLogP (min_xlogp): MIN_XLOGP: Minimum XLogP for a molecule.

Maximum XLogP (max_xlogp): MAX_XLOGP: Maximum XLogP for a molecule.

Mininum Number of Chiral Centers (min_chiral_centers): MIN_CHIRAL_CENTERS: Minimum number of chiral centers

Maximum Number of Chiral Centers (max_chiral_centers): MAX_CHIRAL_CENTERS: Maximum number of chiral centers.

Maximum Molecular Weight (min_sum_crg): MIN_COUNT_FORMAL_CRG: Minimum number of formal charges

Maximum Sum Formal Charges (max_sum_crg): MAX_COUNT_FORMAL_CRG: Maximum number of formal charges.

Screen for unusual valences or charges (type_check): TYPECHECK: screen for unusual valences or charges

Screen for atoms with unknown MMFF atom types (mmff_type_check): MMFFTYPECHECK: screen for atoms with unknown MMFF atom types

Atom Filter Parameters

Minimum Heavy Atoms (min_hvy_atoms): MIN_NUM_HVY: minimum number of heavy atoms.

Maximum number of heavy atoms (max_hvy_atoms): MAX_NUM_HVY: maximum number of heavy atoms

Minimum Unbranched Atoms (min_unbranched): MIN_UNBRANCHED: Minimum number of connected unbranched non-ring atoms

Maximum unbranched atoms (max_unbranched): MAX_UNBRANCHED: Maximum number of connected unbranched non-ring atoms

Minimum Unbranched Carbon Atoms (min_unbranched_carbon): MIN_UNBRANCHED_C: Minimum number of connected unbranched non-ring carbon atoms

Maximum Unbranched Carbon Atoms (max_unbranched_carbon): MAX_UNBRANCHED_C: Maximum number of connected unbranched non-ring carbon atoms

Minimum Carbons (min_carbons): MIN_CARBONS: Minimum number of carbons

Minimum Carbons (max_carbons): MIN_CARBONS: Minimum number of carbons

Minimum Anionic Carbons (min_anion_c): MIN_ANION_C: Minimum number of anionic carbons

Minimum Anionic Carbons (max_anion_c): MAX_ANION_C: Maximum number of anionic carbons

Ring System Filter Parameters

Estimate Degrees of Freedom in Rings (adjust_rot_for_ring): ADJUST_ROT_FOR_RING: boolean for whether to estimate degrees of freedom in rings

Minimum Ring Size (min_ring_size): MIN_RING_SIZE: minimum number of atoms in a ring system

Maximum Ring Size (max_ring_size): MAX_RING_SIZE: maximum number of atoms in a ring system

Minimum number of Ring Systems (min_ring_systems): MIN_RING_SYS: minimum number of ring systems

Maximum number of ring systems (max_ring_systems): MAX_RING_SYS: maximum number of ring systems

Bond Filter Parameters

Minimum Rotatable Bonds (min_rot_bonds): MIN_ROT_BONDS: minimum number of rotatable bonds

Maximum Rotatable Bonds (max_rot_bonds): MAX_ROT_BONDS: maximum number of rotatable bonds

Minimum Rigid Bonds (min_rigid_bonds): MIN_RIGID_BONDS: minimum number of rigid bonds

Maximum Rigid Bonds (max_rigid_bonds): MAX_RIGID_BONDS: maximum number of rigid bonds

Heteroatom Parameters

Minimum Heteroatoms (min_heteroatoms): MAX_HETEROATOMS: minimum number of heteroatoms

Maximum Heteroatoms (max_heteroatoms): MAX_HETEROATOMS: maximum number of heteroatoms

Minimum Heteroatom / Carbon Ratio (min_het_c_ratio): MIN_Het_C_Ratio: Minimum heteroatom to carbon ratio

Maximum Heteroatom / Carbon Ratio (max_het_c_ratio): MAX_Het_C_Ratio: Maximum heteroatom to carbon ratio

Minimum Halide Fraction (min_halide_fraction): MIN_HALIDE_FRACTION: Minimum halide fraction

Maximum Halide Fraction (max_halide_fraction): MAX_HALIDE_FRACTION: Maximum halide fraction

Hydrogen Bond Parameters

Minimum Number Hydrogen Donors (min_h_donors): MIN_HBOND_DONORS: minimum number of hydrogen-bond donors

Maximum Number Hydrogen Donors (max_h_donors): MAX_HBOND_DONORS: maximum number of hydrogen-bond donors

Minimum Number Hydrogen Acceptors (min_h_acceptors): MIN_HBOND_ACCEPTORS: minimum number of hydrogen-bond acceptors

Maximum Number Hydrogen Acceptors (max_h_acceptors): MAX_HBOND_ACCEPTORS: maximum number of hydrogen-bond acceptors

Minimum Number Lipinski Donors (min_lipinski_donors): MIN_LIPINSKI_DONORS: Minimum number of hydrogens on O & N atoms

Maximum Number Lipinski Donors (max_lipinski_donors): MAX_LIPINSKI_DONORS: Maximum number of hydrogens on O & N atoms

Minimum Number Hydrogen Acceptors (min_lipinski_acceptors): MIN_LIPINSKI_ACCEPTORS: Minimum number of oxygen & nitrogen atoms

Maximum Number Hydrogen Acceptors (max_lipinski_acceptors): MAX_LIPINSKI_ACCEPTORS: Maximum number of oxygen & nitrogen atoms

Functional Group Parameters

Minimum Number of Functional Groups (min_functional_groups): MIN_FCNGRP: Minimum number of functional groups

Maximum Number of Functional Groups (max_functional_groups): MAX_FCNGRP: Maximum number of functional groups

Allowed Elements

Allowed Elements (allowed_elements): ALLOWED_ELEMENTS: symbols of elements to allow, separated by commas

Eliminate Metals (eliminate_metals): ELIMINATE_METALS: symbols of metals to eliminate, separated by commas

Polar Properties

Minimum 2D Polar Surface Area (min_2d_psa): MIN_2D_PSA: minimum 2D polar surface area

Maximum 2D Polar Surface Area (max_2d_psa): MAX_2D_PSA: maximum 2D polar surface area

Count S and P as polar atoms for polar surface area (psa_use_sandp): PSA_USE_SandP: Count S and P as polar atoms

Stereochemistry

Minimum Unspecified Atom Stereos (min_unspecified_atom_stereos): MIN_UNSPECIFIED_ATOM_STEREOS: Minimum unspecified atom stereos

Maximum Unspecified Atom Stereos (max_unspecified_atom_stereos): MAX_UNSPECIFIED_ATOM_STEREOS: Maximum unspecified atom stereos

Minimum Unspecified Bond Stereos (min_unspecified_bond_stereos): MIN_UNSPECIFIED_BOND_STEREOS: Minimum unspecified bond stereos

Maximum Unspecified Bond Stereos (max_unspecified_bond_stereos): MAX_UNSPECIFIED_BOND_STEREOS: Maximum unspecified bond stereos

Aggregators

Eliminate Known Aggregators (elim_known_agg): AGGREGATORS: eliminate known aggregators

Eliminate Predicated Aggregators (elim_pred_agg): PRED_AGG: eliminate known aggregators

Secondary Filters

GSK Veber filter (gsk_veber): GSK_VEBER: PSA>140 or >10 rot bonds

Maximum Lipinski Violations (max_lipinski_violations): MAX_LIPINSKI: maximum number of lipinski violations

Minimum ABS (min_abs): MIN_ABS: Minimum probability F>10% in rats

Pharmacopia (pharmacopia): PHARMACOPIA: LogP > 5.88 or PSA > 131.6

Functional Group Maximums: A

Maximum number of acetal groups (acetal):

Maximum number of acid groups (acid):

Maximum number of acid_chloride groups (acid_chloride):

Maximum number of acid_halide groups (acid_halide):

Maximum number of acyclic_NCN groups (acyclic_NCN):

Maximum number of acyclic_NS groups (acyclic_NS):

Maximum number of acyl_cyanides groups (acyl_cyanides):

Maximum number of acylhydrazide groups (acylhydrazide):

Maximum number of alcohol groups (alcohol):

Maximum number of adehyde groups (adehyde):

Maximum number of alkene groups (alkene):

Maximum number of alkyl groups (alkyl):

Maximum number of alkyl_halide groups (alkyl_halide):

Maximum number of alkyl_phosphate groups (alkyl_phosphate):

Maximum number of alkylaniline groups (alkylaniline):

Maximum number of alkylating_agent groups (alkylating_agent):

Maximum number of alkyne groups (alkyne):

Maximum number of alphahalo_amine groups (alphahalo_amine):

Maximum number of alphahalo_ketone groups (alphahalo_ketone):

Maximum number of amide groups (amide):

Maximum number of aminal groups (aminal):

Maximum number of amine groups (amine):

Maximum number of amino_acid groups (amino_acid):

Maximum number of anhydride groups (anhydride):

Maximum number of aniline groups (aniline):

Maximum number of aniline_unsubstituted groups (aniline_unsubstituted):

Maximum number of arene groups (arene):

Maximum number of arenesulfonyl groups (arenesulfonyl):

Maximum number of aryl groups (aryl):

Maximum number of aryl_halide groups (aryl_halide):

Maximum number of aryl_mono_BrI groups (aryl_mono_BrI):

Maximum number of azide groups (azide):

Maximum number of aziridine groups (aziridine):

Maximum number of azo groups (azo):

Maximum number of azocyanamides groups (azocyanamides):

Functional Group Maximums: B

Maximum number of base groups (base):

Maximum number of benzyl_ether groups (benzyl_ether):

Maximum number of benzyloxycarbonyl_CBZ groups (benzyloxycarbonyl_CBZ):

Maximum number of beta_azo_carbonyl groups (beta_azo_carbonyl):

Maximum number of beta_carbonyl_quat_nitrogen groups (beta_carbonyl_quat_nitrogen):

Maximum number of beta_halo_carbonyl groups (beta_halo_carbonyl):

Functional Group Maximums: C to E

Maximum number of carbamate groups (carbamate):

Maximum number of carbamic_acid groups (carbamic_acid):

Maximum number of carbodiimide groups (carbodiimide):

Maximum number of carbonate groups (carbonate):

Maximum number of carbonyl groups (carbonyl):

Maximum number of carboxylic_acid groups (carboxylic_acid):

Maximum number of cation_C_Cl_I_P_or_S groups (cation_C_Cl_I_P_or_S):

Maximum number of charge groups (charge):

Maximum number of cyanohydrins groups (cyanohydrins):

Maximum number of cycloheximide_derivatives groups (cycloheximide_derivatives):

Maximum number of cyclopropyl groups (cyclopropyl):

Maximum number of cytochalasin_derivatives groups (cytochalasin_derivatives):

Maximum number of di_peptide groups (di_peptide):

Maximum number of dioxamide_6MR groups (dioxamide_6MR):

Maximum number of dioxolane_5MR groups (dioxolane_5MR):

Maximum number of disulfide groups (disulfide):

Maximum number of dithioacetal groups (dithioacetal):

Maximum number of dye groups (dye):

Maximum number of enamine groups (enamine):

Maximum number of enol_ether groups (enol_ether):

Maximum number of epoxide groups (epoxide):

Maximum number of ester groups (ester):

Maximum number of ether groups (ether):

Functional Group Maximums: F to H

Maximum number of fluorenylmethoxycarbonyl_Fmoc groups (fluorenylmethoxycarbonyl_Fmoc):

Maximum number of guanidine groups (guanidine):

Maximum number of halide groups (halide):

Maximum number of halo_alkene groups (halo_alkene):

Maximum number of halo_amine groups (halo_amine):

Maximum number of halopyrimidine groups (halopyrimidine):

Maximum number of hemiacetal groups (hemiacetal):

Maximum number of hemiaminal groups (hemiaminal):

Maximum number of hemiketal groups (hemiketal):

Maximum number of hetatm groups (hetatm):

Maximum number of hetero_hetero groups (hetero_hetero):

Maximum number of HOBT_esters groups (HOBT_esters):

Maximum number of hydrazine groups (hydrazine):

Maximum number of hydrazone groups (hydrazone):

Maximum number of hydroxamic_acid groups (hydroxamic_acid):

Maximum number of hydroxyl groups (hydroxyl):

Maximum number of hydroxylamine groups (hydroxylamine):

Functional Group Maximums: I to L

Maximum number of imidoyl_chlorides groups (imidoyl_chlorides):

Maximum number of imine groups (imine):

Maximum number of imino groups (imino):

Maximum number of iodine groups (iodine):

Maximum number of iodoso groups (iodoso):

Maximum number of iodoxy groups (iodoxy):

Maximum number of isocyanate groups (isocyanate):

Maximum number of isonitrile groups (isonitrile):

Maximum number of isothiocyanate groups (isothiocyanate):

Maximum number of ketal groups (ketal):

Maximum number of ketone groups (ketone):

Maximum number of lactam groups (lactam):

Maximum number of lactone groups (lactone):

Maximum number of lawesson_s_reagent groups (lawesson_s_reagent):

Maximum number of long_aliphatic_chain groups (long_aliphatic_chain):

Functional Group Maximums: M to N

Maximum number of malonic groups (malonic):

Maximum number of mercapto groups (mercapto):

Maximum number of methoxyethoxymethyl_MEM groups (methoxyethoxymethyl_MEM):

Maximum number of methyl_ketone groups (methyl_ketone):

Maximum number of michael_acceptor groups (michael_acceptor):

Maximum number of monensin_derivatives groups (monensin_derivatives):

Maximum number of mono_alkene groups (mono_alkene):

Maximum number of mono_alkyne groups (mono_alkyne):

Maximum number of nitrile groups (nitrile):

Maximum number of nitro groups (nitro):

Maximum number of nitroso groups (nitroso):

Maximum number of N_methoyl groups (N_methoyl):

Maximum number of nonacylhydrazone groups (nonacylhydrazone):

Maximum number of noxide groups (noxide):

Maximum number of N_P_S_Halides groups (N_P_S_Halides):

Maximum number of NS_beta_halothyl groups (NS_beta_halothyl):

Maximum number of nucleophile groups (nucleophile):

Functional Group Maximums: O to R

Maximum number of organometallic groups (organometallic):

Maximum number of oxalyl groups (oxalyl):

Maximum number of oxaziridine groups (oxaziridine):

Maximum number of oxime groups (oxime):

Maximum number of oxygen_cation groups (oxygen_cation):

Maximum number of paranitrophenyl_esters groups (paranitrophenyl_esters):

Maximum number of pentafluorophenyl_esters groups (pentafluorophenyl_esters):

Maximum number of perhalo_ketone groups (perhalo_ketone):

Maximum number of peroxide groups (peroxide):

Maximum number of phenol groups (phenol):

Maximum number of phosphanes groups (phosphanes):

Maximum number of phosphinic_acid groups (phosphinic_acid):

Maximum number of phosphonamide groups (phosphonamide):

Maximum number of phosphonic_acid groups (phosphonic_acid):

Maximum number of phosphonic_ester groups (phosphonic_ester):

Maximum number of phosphonylnitrile groups (phosphonylnitrile):

Maximum number of phosphoramides groups (phosphoramides):

Maximum number of phosphoranes groups (phosphoranes):

Maximum number of phosphoric_acid groups (phosphoric_acid):

Maximum number of phosphoric_ester groups (phosphoric_ester):

Maximum number of phosphoryl groups (phosphoryl):

Maximum number of phthalimides_PHT groups (phthalimides_PHT):

Maximum number of polyenes groups (polyenes):

Maximum number of primary_amine groups (primary_amine):

Maximum number of propiolactones groups (propiolactones):

Maximum number of pseudo_amine groups (pseudo_amine):

Maximum number of quinone groups (quinone):

Maximum number of ring groups (ring):

Functional Group Maximums: S

Maximum number of saponin_derivates groups (saponin_derivates):

Maximum number of SCN2 groups (SCN2):

Maximum number of secondary_amine groups (secondary_amine):

Maximum number of squalestatin_derivatives groups (squalestatin_derivatives):

Maximum number of suflide groups (suflide):

Maximum number of sulfinimine groups (sulfinimine):

Maximum number of sulfinylthio groups (sulfinylthio):

Maximum number of sulfonamide groups (sulfonamide):

Maximum number of sulfone groups (sulfone):

Maximum number of sulfonic_acid groups (sulfonic_acid):

Maximum number of sulfonic_ester groups (sulfonic_ester):

Maximum number of sulfonimine groups (sulfonimine):

Maximum number of sulfonyl_halide groups (sulfonyl_halide):

Maximum number of sulfonylnitrile groups (sulfonylnitrile):

Maximum number of sulfonylurea groups (sulfonylurea):

Maximum number of sulfoxide groups (sulfoxide):

Functional Group Maximums: T to U

Maximum number of t_butyldimethylsilyl_TBDMS groups (t_butyldimethylsilyl_TBDMS):

Maximum number of t_butyldiphenylsilyl_TBDPS groups (t_butyldiphenylsilyl_TBDPS):

Maximum number of t_butyl_ether groups (t_butyl_ether):

Maximum number of t_butoxycarbonyl_tBOC groups (t_butoxycarbonyl_tBOC):

Maximum number of terminal_vinyl groups (terminal_vinyl):

Maximum number of tertiary_amine groups (tertiary_amine):

Maximum number of tetrahydropyran_THP groups (tetrahydropyran_THP):

Maximum number of thioamide groups (thioamide):

Maximum number of thiocarbamate groups (thiocarbamate):

Maximum number of thiocarbonyl groups (thiocarbonyl):

Maximum number of thioester groups (thioester):

Maximum number of thiol groups (thiol):

Maximum number of thiourea groups (thiourea):

Maximum number of triacyloxime groups (triacyloxime):

Maximum number of triazine groups (triazine):

Maximum number of tricarbo_phosphene groups (tricarbo_phosphene):

Maximum number of triflates groups (triflates):

Maximum number of triisopropylsilyl_TIPS groups (triisopropylsilyl_TIPS):

Maximum number of trimethylsilyl_TMS groups (trimethylsilyl_TMS):

Maximum number of unbranched_chain groups (unbranched_chain):

Maximum number of urea groups (urea):