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I'm pretty sure this is a regression, and am surprised that it's not covered by the tests. Anyhoo, stereo on a nitrogen due to a LP is not accepted when reading from SMILES. (Note this is nothing to d…
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| query | expected molecule | observed |
|---|---|---|
| http://reframedb.org/#/search?query=CS(%3DO)(%3DO)C1C%3DCC%3DCC%3D1&type=substructure | Empesertib | no results |
| O=COc1ccccc1O[H] | QC-1…
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**Description:**
- RDKit Version: 2018.03.1
- Platform: Windows / Ubuntu
Depending on the contents of line 2 of a molfile, bonds at stereocenters are drawn in correctly (wedges) or wrong(fl…
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Hi,
I observed a strange bug in the way CDK (and many other toolkits like RDkit or OpenBabel) parse molecules containing the substructure R-N-C=O. In many cases, the substructure is changed to R-N=C-…
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(With CDK2.1) The following SMILES strings represent the same molecule:
```
[C@]1(Cl)(F)I.Br1
[C@@](Cl)1(F)I.Br1
[C@](Cl)(F)1I.Br1
[C@@](Cl)(F)(I)1.Br1
```
The last SMILES string triggers an ex…
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US suppliers and Pub Chem seem to draw this in the opposite orientation so please check this info carefully to make sure the molecule is identical. Partial submission ID 13431 can be used to verify t…
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New synonyms: (2S)-1-(6-Chloro-5-fluoroindol-1-yl)propan-2-amine
Ro-600175, Ro-60-0175
Add new Xref: CID 3045227
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How should we handle stereochemistry?
The phase angle in the Fourier series is restricted to 0 or 180. This allows the same torsion types to be used for enantiomers. If that's the case, do we need…
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`rdkit.__version__ = '2017.09.2'`
running the code below causes Segmentation Fault
```
from rdkit import Chem
from rdkit.Chem import AllChem
smiles='CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=…
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This affects imines:
```
In [14]: Chem.CanonSmiles('C/C(F)=N/[H]')
Out[14]: 'CC(=N)F'
```
One oddity that fixing this would lead to:
```
>>> Chem.CanonSmiles('C/C(F)=N/[H]')
'[H]/N=C(/C)F'
…