Dear all,
I'm pleased to announce that the next version of the RDKit -- 2014.09
(a.k.a. Q3 2014) -- is released.
The release notes are below.
The release and binary files are on the github release page:
https://github.com/rdkit/rdkit/releases/tag/Release_2014_09_1
as well as the sourceforge
On Thu, Oct 30, 2014 at 7:23 AM, Greg Landrum greg.land...@gmail.com wrote:
I'm pleased to announce that the next version of the RDKit -- 2014.09
(a.k.a. Q3 2014) -- is released.
The release notes are below.
The release and binary files are on the github release page:
Arch Linux PKGBUILD:
https://gist.github.com/samoturk/32e36597f0b4aac51ba0
openSUSE SPEC:
https://gist.github.com/samoturk/d2e717abc9204d632d5c
On Thu, Oct 30, 2014 at 12:53 PM, Gianluca Sforna gia...@gmail.com wrote:
On Thu, Oct 30, 2014 at 7:23 AM, Greg Landrum greg.land...@gmail.com
Hi rdkiters,
Due to popular demand I started to work on a function to export pandas
DataFrame to xlsx with molecule images embedded.
Because of the xlsx specifics the code is not optimal. The most annoying
thing about this implementation is that it has to write all images to the
hard drive,
Dear all,
The following code snippet compares two resonance structures of formate
anion:
import rdkit
from rdkit import Chem
mol1=Chem.MolFromSmiles('C([O-])=O')
mol2=Chem.MolFromSmiles('C(=O)[O-]')
mol1.GetSubstructMatches(mol2, uniquify = False)
((0, 2, 1),)
mol1.GetSubstructMatches(mol1,
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