Hi all
We have a job opening at Novartis in Basel for a "Computational Drug Hunter",
where rdkit experience is a relevant skill:
You can find out more an apply under this link:
https://www.novartis.com/careers/career-search/job-details?jobID=238569BR
best regards
Ansgar
Ansgar Schuffenhauer
On Apr 7, 2018, at 07:13, Greg Landrum wrote:
> Andrew Dalke (Dalke Scientific) will offer a course on Python and the RDKit
I need to finalize what I'm going to cover. I've been going between two
approaches.
1) Python programming for cheminformatics
This is meant for someone who has some pro
Hi there,
I typically use python's standardiser
(https://pypi.python.org/pypi/standardiser) when preparing any molecules for
machine learning, and I have found the GetHashedAtomPairFingerprintAsBitVect as
very good tool for input into support vector machines and neural networks.
However, thi
Hi Rebecca,
It looks like the standardiser modifies the molecule but does not update
computed values like valences.
If you call UpdatePropertyCache(), everything seems fine:
In [22]: m = Chem.MolFromSmiles("C(=O)(c1ccc(cc1)O)O")
In [23]: std_m = rules.run(m)
In [24]: std_m.UpdatePropertyCache()
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