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Hi,
Thanks for the great tool.
I run docking with Gnina and the resulting pdbqt files actually does not have a SMILES remark.
`MODEL 1
REMARK minimizedAffinity -7.60145617
REMARK CNNscore…
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**Describe the bug**
These SMILE strings:
```
[CH3]-[CH]1-[C]#[C]-1
[CH2]=[C]1-[C]#[C]-1
[C]12=[C]3-[CH]-1-[CH]-2-3
```
generate these representations of the compounds:
![CH3 - CH 1- C # C -1_…
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Hi @GemmaTuron and @AnnaMontaner
Here are some thoughts about variant identifiers, some of which we have already discussed.
### Recap
The goal is to have **three** inputs for the tri-modal neural …
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Dear Open Babel team!
I am working on a project storing molecular structures in a database along with different types of fingerprints (MACCS, FP2, ECFP4 and ECFP6). We aim to select subsets of chemic…
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Dear developer,
Thanks for great work for chemoinformatics.
Recently reinvent v3.1 is released and reinvent-scoring v0.0.57 is used in it. But the version of the repo is 0.0.41.
Do you have the p…
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I installed rdkit using conda as mentioned on #84.
```
conda create -c rdkit -n my-rdkit-env rdkit=2019.09.2
```
Then, when I try to use `MolLogP`:
```
df['mol'] = df.inchi.apply(MolFromInc…
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**Submitting author:** @gmrandazzo (Giuseppe Marco Randazzo)
**Repository:** https://github.com/gmrandazzo/libscientific
**Branch with paper.md** (empty if default branch):
**Version:** v1.6.0
**Edit…
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**Describe the bug**
This looks like one of the edge cases in double bond drawing that @DavidACosgrove has been working on lately.
I ran into a quite peculiarly (let's put it this way) drawn molecul…
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-----------------------------------------
**Describe the bug**
Drawing a representation of ferrocene where the bonds to the Fe are represented by dative bonds from the relevant carbon atoms give…
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [x] Install the Ersilia Model Hub and test the simplest model
- [x] Write a motiva…