Dear Ian,
print(Chem.MolToMolBlock(ps[0][0]))
produces:
RDKit 2D
6 5 0 0 0 0 0 0 0 0999 V2000
6.4952 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
M END
so GetSubstructMatch returns the indices in the order provided by the query.I
think, the re-ordering happens when the molecule is put into a smiles string.
Best wishes,
Maria
On Tuesday, 18 September 2018, 20:46:54 CEST, Ian Tickle
<ianj...@gmail.com> wrote:
Hi all, I'm finding that the line recall/edit function is broken in the Python
3.6.5 interpreter from miniconda3 installation of RDKit, i.e. the arrow keys
just type out the escape sequences.
If I use miniconda2 instead it's fine. Also line recall/edit works in the
system (Kubuntu 18.04.1) versions of Python 2.7.15 and Python 3.6.5.
Presumably some customisation of the Python version installed by miniconda3 is
required?
Cheers
-- Ian J. TickleGlobal Phasing Ltd., Cambridge, UK.
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