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I think that besides the `_topol_repres_node.chemical_formula_iupac`, `_topol_repres_node.chemical_formula_moiety` and `_topol_repres_node.chemical_formula_sum` fields describing composition of a node…
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Some MMFF94 energies produced by the RDKIT don't match those from the MMFF94 validation suite energies.
Ubuntu 16.04 Xenial
RDKit version: 2017.09.3 (via anaconda)
conda version : 4.4.8
conda-b…
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Wanted to revisit #469. The dataset quoted [http://cheminformatics.org/datasets/li/bbp2.smi] has 415 lines, and the dataset we use [https://github.com/deepchem/deepchem/blob/3a03e9586b82e8d1347454c7ff…
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I'd be interested in hearing other peoples thoughts:
I am annotating some data that doesn't really fit the current values for resourceType. Here are some new resourceTypes I'd like to add; do they …
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http://doi.org/10.1021/ci500747n
Related to virtual screening #45.
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/YiyiLiu1/bdChemo
Confirm the following by editing…
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For some reason `(K,Na)0-1(Ca,Na,Fe,Mg)2(Mg,Fe,Al)5(Al,Si)8O22(OH)2` doesn't seem to be a valid SMILES structure, and "hornblende" wasn't recognized as a valid mineral name. Tried to google a SMILES …
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Our new goal is to have the review ready to submit by December 1, so we need to start writing _now_. There are many people watching this repository. If any of you have not contributed yet but want t…
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: Open Babel 2.4.1 -- Oct 20 2017 -- 06:42:45
Operating system a…
ghost updated
6 years ago
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Hey so as promised I kept bug testing and found a new rendering bug affecting non-cyclic molecules.
**IUPAC name:** tri(6-phenylphenyl)amine
**Render:** https://i.imgur.com/mRAlgtq.png
The pr…