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I thanks the authors for making their Jupyter notebooks available through open source. Following the specified steps, beginning
with Phase 0; importing relevant libraries, I am getting the same error…
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See: https://www.ebi.ac.uk/chembldb/index.php/compound/inspect/CHEMBL1431
http://mychem.info/v1/chem/XZWYZXLIPXDOLR-UHFFFAOYSA-N?fields=chembl
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check that it does not impact the distribution matching property
cf. atom typing schemes in molenc's rdkit_wrapper.py
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Per issue #172, there is a request to restore the computationally predicted compound-to-protein edges (from ChEMBL) in RTX-KG2, that got dropped in KG2.6.0 when we deprecated all the old API-based RTX…
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Hi
I'm trying to get a molecule from its name by using the python chembl web resources client:
from chembl_webresource_client.new_client import new_client as nc
...
nc.molecule.filter(pref_na…
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I am not majoring in biology or medicine, and I don't quite understand how to find related smiles on ChemBL website. May I ask if you could provide "structure_files/chembl.smiles"? Or give some advice…
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The CHEMBL curie [CHEMBL.COMPOUND:CHEMBL3545252](https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL3545252/) gets mapped to [PUBCHEM.COMPOUND:148123](https://pubchem.ncbi.nlm.nih.gov/compound/Do…
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Hi,
When trying to run the example under `Usage` on a Linux machine with python3.9 (conda) i get
```
Traceback (most recent call last):
File "/home/holger/Chembl_tmap/mhfp_test.py", line 5, i…
hokru updated
1 month ago
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I was willing to play a bit with pKa models in Indigo when I found this issue.
**Steps to Reproduce**
```python
from indigo import Indigo
indigo = Indigo()
indigo.setOption("pKa-model",…