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MOL files created using some software use the "single or aromatic" (6) and "double or aromatic" (7) bond types as described in http://accelrys.com/products/informatics/cheminformatics/ctfile-formats/n…
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**Is your feature request related to a problem? Please describe.**
A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]
`Molecule.from_smiles("[13C]").to_sm…
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If we only have the reaction
'CH2:15[Mg+:19].[CH2:20]1[O:21][CH2:22][CH2:23][CH2:24]1.[Cl-:14].[OH:1][c:2]1[n:3][cH:4]c:5[cH:12][cH:13]1>>[OH:1][c:2]1[n:3][cH:4]c:5[cH:12][cH:13]1 ' ,
how can we g…
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Hi - thanks for the nicely packaged code. I've been running it on some internal data so can't share the inputs data. The code I'm running is
```
from molskill.scorer import MolSkillScorer
import …
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I have large database 500K compounds and I am interested in finding only few transforms.
Ideally I would like to give transform in the form of smirks.
I understand that it might be easier to ask f…
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OS: **MacOS**
Indigo Version: **1.4.0-beta.r0-ga8773211 mac10.7**
How to reproduce:
Using `rxnfiles/legio-amides.rdf` from indigo tests:
```python
for mol in session.iterateRDFile("rxnfiles…
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Thanks for the great open-source software and documentation, DeepChem team! I really love the project.
I'm running into an issue training an attentive FP model related to dgl. Here are the details:…
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## 🐛 Bug
Cannot generate features for QM9 with ConvMolFeaturizer.
Additionally, this featurizer works with the example in the mol_graph_conv_featurizer.py.
## To Reproduce
just test the foll…
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Envipath doesn't seem to be running on any server.
envipath | WARNING:root:HTTPSConnectionPool(host='envipath.org', port=443): Max retries exceeded with url: /package/650babc9-9d68-4b73-9332-119…
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- [ ] I believe this to be a bug with Open Babel
- [x] This is a feature request
## Environment Information
Open Babel version: 2.4.1
Operating system and version: all
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There was a rec…