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Hello,
I' m trying to run a conformer generation starting from a Smile string.
Some atoms in the input file have got a specific stereochemistry but this is not retain in all the output structure.
…
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Dear ChEBI curators,
Please would you update the 2D structure of CHEBI:58557 with the attached molfile.
It is correct, but it's just to be consistent in the way we draw molecules.
Thanks for yo…
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There's been [an extensive discussion on Twitter](https://twitter.com/MatToddChem/status/960120081035350017) between me and people who know a lot more about this than I do, about the syntax of codes w…
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Hello!
I was surprised to find that MolDraw2D is not able to draw wedged bonds in contrast to Draw.MolToImage. Is there any way to display stereochemistry using MolDraw2D?
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Note: This is not an issue about a bug in the code. I have a list of questions related to the usage of SMILES in RMG. Somewhat related to issue #156.
1. In the annotated output files, most species …
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**[Original report](https://bitbucket.org/dan2097/opsin/issue/48) by Andrius Merkys (Bitbucket: [merkys](https://bitbucket.org/merkys), GitHub: [merkys](https://github.com/merkys)).**
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```python
>>> Chem.MolToSmiles(Chem.MolFromSmiles('C[C@H]1CC[C@@]2(CC1)C=C(C)C(=C2)'), True)
'CC1=CC2(C=C1)CCC(C)CC2'
```
The sanitization is stripping out this stereo center:
![image](https://…
coleb updated
7 years ago
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Thread here: http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg02934.html
```
In [2]: mol1 = Chem.MolFromSmiles("Fc1ccc(cc1)[C@@]3(OCc2cc(C#N)ccc23)CCCN(C)C")
In [3]: mol2 = Chem.Mo…
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Last week I noticed a problem with scoring smirky simulations on MiniDrugBank.
For example, in MiniDrugBank there are 363 molecules with 15,564 atoms
If I type with smirnoff99Frosst, there are 3,…
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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: Trunk as of 2017-05-31
Operating system and version: Mac OSX 1…