New version of RDKit

Some days ago, new version of RDKit (2015.09.01) was released.
I’m looking forward to this release.
A lots of bug fix and new implementation was. I really thank to developers.
Mac user can install rdkit using Homebrew ! (anaconda is not yet)
I installed rdkit using homebrew, there are no trouble in El capitan.
One of new function is PAINS filter implementation. (Also more and more new function , I’ll check API ASAP.)

Sample code is following .

from __future__ import print_function
In [4]: from rdkit import rdBase
In [5]: rdBase.rdkitVersion
Out[5]: '2015.09.1'
from rdkit import Chem
from rdkit.Chem import FilterCatalog
params = FilterCatalog.FilterCatalogParams()
# set filter PAINS, PAINS_A, B, C...
params.AddCatalog( params.FilterCatalogs.PAINS )
# set params to catalog
catalog = FilterCatalog.FilterCatalog( params )
# contain AZO
mol = Chem.MolFromSmiles("c1ccccc1N=Nc1ccccc1")
# clearn
mol2 = Chem.MolFromSmiles("c1ccccc1OC")
#Check each mol.
In [27]: catalog.HasMatch(mol)
Out[27]: True
In [28]: catalog.HasMatch(mol2)
Out[28]: False

#Get Description
ent = catalog.GetFirstMatch(mol)
In [32]: ent.GetDescription()
Out[32]: 'azo_A(324)'

Work fine.
I think that RDKit is one of the best choice to do chemoinformatics.



Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

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