chem_templates
================
<!-- WARNING: THIS FILE WAS AUTOGENERATED! DO NOT EDIT! -->
`chem_templates` provides an expressive and flexible way of defining
desired chemical spaces
See the [documentation](https://darkmatterai.github.io/chem_templates/)
for documentation and tutorials
## Install
``` sh
pip install chem_templates
```
## Basic Usage
For more detail on the API, see the [basic
tutorial](https://darkmatterai.github.io/emb_opt/tutorials/basic_example.html)
``` python
from rdkit.Chem import rdMolDescriptors, Descriptors
from chem_templates.filter import RangeFunctionFilter, Template
from chem_templates.chem import Molecule
def hbd(molecule):
return rdMolDescriptors.CalcNumHBD(molecule.mol)
def hba(molecule):
return rdMolDescriptors.CalcNumHBA(molecule.mol)
def molwt(molecule):
return rdMolDescriptors.CalcExactMolWt(molecule.mol)
def logp(molecule):
return Descriptors.MolLogP(molecule.mol)
hbd_filter = RangeFunctionFilter(hbd, 'hydrogen_bond_donor', None, 5)
hba_filter = RangeFunctionFilter(hba, 'hydrogen_bond_acceptor', None, 10)
molwt_filter = RangeFunctionFilter(molwt, 'mol_weight', None, 500)
logp_filter = RangeFunctionFilter(logp, 'logp', None, 5)
filters = [
hbd_filter,
hba_filter,
molwt_filter,
logp_filter
]
ro5_template = Template(filters)
smiles = ['C=CCNC(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(F)c2F)CC1',
'C[C@@H]1CCCC[C@@H]1OCC(=O)OCc1nnc(-c2cccc(Br)c2)o1',
'CCC[C@@H](OC)C(=O)N[C@@H](CNc1cnc(F)cn1)C(C)C',
'CC(C)/C=C\\C(=O)N1CCC[C@@](CO)(NC(=O)OC(C)(C)C)C1',
'C(c1ccccc1)CCC[C@@H](C)c1nnc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)n1Cc1csc(C(C)(C)C)n1',
'O=C(c1cccc(F)c1)N1CC[C@]2(CN(CC3=CCCCC3)CCO2)C1']
molecules = [Molecule(i) for i in smiles]
results = [ro5_template(i).result for i in molecules]
>[True, True, True, True, False, True]
```
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"author": "Karl Heyer",
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