Hi RDKitters,
I am happy to announce an open source Excel add-in that gives easy
access to the RDKit Python API. The add-in is BSD-licensed like RDKit.
https://github.com/janholstjensen/rdkit4excel
Screenshot of the add-in running in Excel 2016 (note: molecule rendering
requires additional
Hello,
Sometimes, as a computer scientist, I am quite worried by chemical software
libraries:
$ cat data/ethanol.pqr
COMPNDethanol
AUTHORGENERATED BY OPEN BABEL 2.3.2
HETATM1 C LIG 1 -0.017 -0.601 0.000 0.04138432 1.700 C
HETATM2 C LIG 1 1.247
Dear Brian,
thank you! This is exactly what I needed.
All the best,
Jean-Marc
Le 17/06/2017 à 15:05, Brian Kelley a écrit :
After canonicalization, do the following
d = mol.GetPropsAsDict(True,True)
In the dictionary there will be a key something like _smilesAtomOutputOrder
which contains
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