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**Description:**
- RDKit Version: 2017.09.2
- Platform: Windows, python 3.5.4
I expected the Mol objects built both from Smiles and from Smarts are exactly the same; however, they see…
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Hi,
OpenBabel seems to have an issue with Senkirkine.
http://www.chemspider.com/Chemical-Structure.10254880.html
The following will segfault, InChI comes from ChemSpider:
echo "InChI=1S/C19…
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Pasting over a conversation in Gitter with @EricJohnMartin:
- EJM: I saw a presentation on deepchem at Stanford and I would like to try it, but my problem biological, not chemical. Does it only wor…
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The next batch of compounds from this years work so far (shown below) have now been shipped to Dundee for screening against _P. falciparum_.
**THE RELEVANT POTENCY DATA HAS BEEN RECEIVED AND IS POS…
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### Background
PathVisio is a Java-based pathway editor, closely linked to WikiPathways. During a past Google
Summer of Code a student implemented a plugin for showing information about metabolites i…
egonw updated
6 years ago
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So I used skchem pipeline to feature extract meaningful features from the sdf train file mention in the official Tox21 challenge website. But I am not able to get the 801 features that are there in th…
ghost updated
6 years ago
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Seeing as I wasn't clear and the last bug I reported was closed....
You cannot install any of the newer DEBs on _Ubuntu16.04_ because cura depends on an older version than the default one shipped in …
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> Currently four database formats are offered for storing combustion experimental data. These are CloudFlame (Excel/CSV format), PrIMe (XML-based format), ReSpecTh (also XML-based format), and ChemKED…
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Because they are working on PubChem-Wikidata links for drugs.
egonw updated
7 years ago
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Niel Henriksen notes some issues with the host-guest example on his installation; https://github.com/open-forcefield-group/openforcefield/pull/56#issuecomment-334301350