Dear Pascal,
To my knowledge, Chem.MolToSmiles exports a molecule to Smiles format using
RDKit's own indexation scheme, so it can be different from the one found in
a SDF file.
A work-around to get the same indexation would be to change the atom ranks
directly in the Mol objects.
To achieve this
Dear Colin,
this is a specific problem I stumbled upon some time ago.[1]
I also mentioned it to the rDock mailing list.[2]
Maybe there is a better work-around, but in the meantime I wrote the
attached function.
It takes as input the Mol Block, which in my case are in a dataframe.
Hope that help
Dear fellow RDKitters,
I would like to use the rdkit.Chem.MolStandardize.rdMolStandardize module
as specified here:
http://rdkit.org/docs/source/rdkit.Chem.MolStandardize.rdMolStandardize.htm
However, I don't find it in my fresh installation of RDKit (2018.09.1,
python 3.6.6) installed with conda
Dear Gianluca,
As a new user of RDKIT and Centos (6.5 x64), I would like to thank you for
your RPMs which made my life much easier when I installed RDKIT!
I would like to know if you are planning on building the RPMs for the last
release of RDKIT? If it's the case I am very interested!
Best rega
of Calgary
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> *Sent:* Monday, May 26, 2014 2:39 AM
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