MCS code does not support stereochemistry

Open greglandrum opened this issue 13 years ago • 1 comments

Thread here: http://www.mail-archive.com/[email protected]/msg02934.html

In [2]: mol1 = Chem.MolFromSmiles("Fc1ccc(cc1)[C@@]3(OCc2cc(C#N)ccc23)CCCN(C)C") 
In [3]: mol2 = Chem.MolFromSmiles("Fc1ccc(cc1)[C@]3(OCc2cc(C#N)ccc23)CCCN(C)C")

In [4]: from rdkit.Chem import MCS

In [6]: MCS.FindMCS((mol1,mol2))
Out[6]: MCSResult(numAtoms=24, numBonds=26, smarts='[F]-[#6]:1:[#6]:[#6]:[#6](-[#6]-2(-[#6]-[#6]-[#6]-[#7](-[#6])-[#6])-[#8]-[#6]-[#6]:3:[#6]:[#6](:[#6]:[#6]:[#6]:3-2)-[#6]#[#7]):[#6]:[#6]:1', completed=1)

Feb 22 '13 04:02 greglandrum

Is there an update on this? This is a feature we've been desperately wanting for quite some time.

Feb 11 '15 21:02 proteneer