We're having trouble getting RDKit to work in a PyCharm project using an
Anaconda interpreter (Python 2.7), on Windows 8.1.
Has anyone had success with this and can guide us?
The trouble is we get an
ImportError: DLL load failed: The specified module could not be found.
when trying to import
The code below protonates select nitrogen atoms using ReplaceSubstructs but in
some cases the chirality is changed, despite the fact that I used
MolToSmiles(xx,isomericSmiles=True)
Any help appreciated
Output
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F [NX2;H0] [NH+]
Also
newmol = AllChem.ReplaceSubstructs(m, patt1, patt2, useChirality=True)
doesn't help
From: Jan Halborg Jensen
Sent: Saturday, May 27, 2017 3:11 PM
To: rdkit-discuss@lists.sourceforge.net
Subject: ReplaceSubstructs changes chirality
The code below
Hello,
probably this is a message mainly to developers.
I discovered some strange behavior of removeHs function applied for
'[H][*:1]' molecule.
If I create that mol from smiles, RemoveHs does not remove a single H
from the mol:
mmm = Chem.MolFromSmiles('[H][*:1]')
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