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We have 2 different "Cisplatin" entries in Babel/NN.
A main entry: https://nodenormalization-sri.renci.org/1.3/get_normalized_nodes?curie=PUBCHEM.COMPOUND%3A5460033&conflate=true
And then thi…
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**Describe the bug**
Calling rdRGroupDecomposition on the same molecule from multiple threads can result in undefined behavior.
For me, that usually manifests as a process exit with signal: 6, SIG…
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**User Role:**
Scientist
**Exact user interaction**
The scientist has a chemical formula, which should be resolved.
**Input data:**
- Chemical formular
- Molecules
**Expected Output**
R…
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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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**Steps to reproduce:**
1. Execute 'render' method with the following arguments:
struct:
[struct.txt](https://github.com/epam/Indigo/files/6122296/struct.txt)
options:
{
"smart-layout": true…
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Before I dig too deep into this, I just wanted to know whether vmd-python was ever intended to run on Power systems...? If so, I will append the particular problem I'm seeing.
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Frame and atomic properties where added in #97, and used in #102 for the 'is_hetatm' property in the PDB format.
But they could be used for more formats: every time there is an information in the f…
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We have an experimental mass spectrum:
`[{x:100, y:100}, {x:110, y:10}, ...]`
We have a molfile (or smiles):
`CCc1ccccc1` (ethylbenzene)
We calculate all possible fragments + monoisotopic …
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When we paste a SMILES there is no change event that is generated I think
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## Environment Information
Open Babel version: 2f34bda337d7ddefa8f2bebfc23931a63e45241f
Operating system and version: Debian 11.3
## Expected Behavior
When output format of `obabel` is `…