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Get SMILES for PubChem Compount (here for aspirin CID 2244):
* https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastidentity/cid/2244/JSON
Get AA sequence for a protein (check the sequence key)…
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**Describe the bug**
A reaction family could not be found for the reaction C3H6-2 + O C3H6O.
**How to reproduce**
```python
from arc.rmgdb import make_rmg_database_object, load_families_only
f…
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Hello, I've checked the documentation, but I haven't found any method that transforms mol to smiles, only smiles to mol.
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> I have tested the database with a simple search (smiles code: OB(O)C1=CC=CC=C1). If the search mode is exact, everything is fine, however, if I choose substructure or similar, I obtain a "502 Bad Ga…
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Hi,
The screening script uses a CSV file containing in each row the sequence of the protein. However, it is not very efficient when you want to screen let say one protein against 1 million smiles.…
CLG68 updated
2 weeks ago
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**Describe the bug**
The RDKit toolkit wrapper does not [raise the expected exception](https://github.com/openforcefield/openff-toolkit/blob/a0bcb3b1b763718d01ed0bdb0e359b766b302561/openff/toolkit/…
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**Describe the bug**
Maximal common substructures are smaller than expected when taking stereochemistry into account.
**To Reproduce**
```
from rdkit.Chem.rdmolfiles import MolFromSmiles, MolFro…
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At the [web page](https://zarbi.chem.yale.edu/ligpargen/) of the web-based Ligpargen service, it is written "Maximum ligand size allowed is 200 atoms". This is understandable. However, I thought naive…
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What steps will reproduce the problem?
1. install build from http://rghost.ru/38571373
2. animated smiles plugin -
http://code.google.com/p/mirandaimplugins/downloads/detail?name=smileyaddbinx64w…