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awaiting an answer from;
http://stackoverflow.com/questions/30965031/using-python-multiproccessing-pool-in-a-class-on-windows-with-ipython
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I created a pull #338 that fix a problem in `connect()` method of adapter mongoose
Today, I've created a new project with moleculer-db-adapter-mongoose and I still got error message when connect to m…
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**Describe the bug**
`EncodeSECFPMolsBulk` function ([docs](https://www.rdkit.org/docs/source/rdkit.Chem.rdMHFPFingerprint.html#rdkit.Chem.rdMHFPFingerprint.MHFPEncoder.EncodeSECFPMolsBulk) throws …
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Grid's row header (column with index 0) cannot be hidden when used with the molecules demo data set below. Other data sets don't seem to exhibit this behavior.
const df = grok.data.demo.mol…
dgosi updated
2 weeks ago
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I'm using a known molecule, converted to pdbqt using MGTools, and a known protein, also convered to pdbqt using MGTools 1.5.7. I added hydrogens and charges using MGTools. I defined my area of interes…
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It would be desirable to make it easier for users to combine molecules parameterised with openff-bespokefit with other system components. This would lower barriers for benchmarking studies with force…
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A few things noted to improve at a later time, after merging #4565:
1. remove create_docker.yml (https://github.com/aiidateam/aiida-core/pull/4565#discussion_r572159376_)
> Well the key thing is…
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- [ ] public ICDKMolecule newMolecule() {
- [ ] public ICDKMolecule newMolecule(IAtomContainer atomContainer) {
- [ ] public List asList( IAtomContainerSet set ) {
- [ ] public IAtomContainerSe…
egonw updated
9 months ago
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Berend said it might be more intuitive to also have the molecule loaded for which we show the things in the shepherd tour.
I have mixed feelings about that.
What do you think, @lpatiny?