I've started to add the fmcs MCS search code to RDKit.
By that I mean it does not include the command-line driver
which is part of the fmcs distribution; just the MCS search code.
The interface to it is a single function which takes these
parameters.
def MCS(mols, min_num_atoms=2,
maximi
On Sat, Sep 1, 2012 at 1:28 AM, Andrew Dalke wrote:
> I've started to add the fmcs MCS search code to RDKit.
> By that I mean it does not include the command-line driver
> which is part of the fmcs distribution; just the MCS search code.
I would have no objection to the command-line driver being
