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When comparing SMILES in dbpedia with the SMILES in Wikipedia I noticed that all of the ones I looked at seem to be truncated. It looks as if this happens at the first appearance of a ( character. For…
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Hi there, when I input the following protein sequence and ligand SMILES codes:
>prot1
MGKHNTMKYIKAADFQTAFKAVNREILENPEFVTDSRIGRCNEIGSMTVVVDTPSSFKMTDPRINRISYEYAEDFWK FMISGGTDAEEAFKAYPNVAKFISKPKSDALPAN…
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**Steps to reproduce:**
1. Open attached Combination_Sgroups.molfile in Ketcher. Combination_Sgroups.mol
[Combination_Sgroups.zip](https://github.com/epam/ketcher/files/5182011/Combination_Sgr…
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Hello, I did't find how to realize the Non-overlapping masking strategy in code, could you please point out where is the core code?Thank you!
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When trying to run this line of code:
`sf.encoder('Cc1ccc(NC(=O)c2ccc(-c3[c]n(Br)ccs[nH]3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1')`
I get this error even though RDKit smiles parser is able to pro…
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The current implementation of the [IDSL.FSA](https://github.com/idslme/IDSL.FSA) mgf2msp function breaks [SMILES](https://www.daylight.com/dayhtml/doc/theory/theory.smiles.html), probably because the …
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First, thank you for your excellent research.
Based on your research, I attempted to predict protein-ligand structures (a kind of binding mode analysis) using single protein:single ligand combination…
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Hi,
Thanks for your great work!
Is it possible to provide a minimal code for getting the representation from UNIMOL2?
For example, given a SMILES, performing data processing and inference.
I tri…
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**Describe the bug**
Recently when we upgraded RDKit, I noticed that `MolFragmentToSmiles` was occasionally producing non-canonical SMILES. @ricrogz mentioned that there were some recent changes to …
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Hi,
We have a process currently where we read in a reaction SMILES, generate a RXN block / file and read it back into RDKit, and want to export it back as reaction SMILES.
The issue is: if the r…