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Hi,
I'm currently trying to program a molecule generator using the ETKGD module. Unfortunately, I can't find out how to convert the output of it to a list of SMILES. Is this possible, or is there ano…
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In your readme, your mention ZINC molecular solubility (LogS) but in your paper LogP ?
What is the correct physical property (LogP or LogS) ?
Is this value is a measured value or a model based v…
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Minimal example (RDKit 2020.09, Python 3.7)
```python
from rdkit import Chem
x = Chem.MolFromSmiles('CC(=O)[C@H](O)C')
x
```
![image](https://user-images.githubusercontent.com/17598902/1041358…
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/girke-lab/drugTargetInteractions
Confirm the follow…
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https://fiehnlab.ucdavis.edu/staff/kind/chemoinformatics
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/yduan004/customCMPdb
Confirm the following by edi…
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If you really compare their classification (not ranking) power.
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**Configuration:**
* Python 3.8
* RDKit 2020.03.2 (Anaconda)
* Ubuntu 19.10
Hi, I am just trying the new drawing code, which renders beautiful images of molecules, but I noticed the new drawin…
apahl updated
4 years ago
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- RDKit Version:'2018.09.1'
- Operating system:CentOS
- Python version (if relevant):3.7
- Are you using conda? yes
- If you are using conda, which channel did you install the rdkit from?
```cond…
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Hi, thank you for this super userful library as well as others (Pubchempy, Chemspipy, CIRPy).
I have a python script for a chemical inventory program (Open Enventory) that scrapes mol files from va…