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Hi all!
This issue can be viewed in isolation / together with the other Issues I've created so far:
Issue #30 : Characterisation of the 2D protein-ligand interaction map
Issue #31 : Making a mole…
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**Description**
Hello. I'm using bespoke to parametrize ligands for relative free energy calculations. I successfully parametrized tens of ligands. I'm currently struggling to efficiently integrate…
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### Discussed in https://github.com/rdkit/rdkit/discussions/6323
Originally posted by **bwolfe-benchling** April 27, 2023
When trying to assess the quality of coordinates generated for molecul…
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For many of the fingerprints the below error occurs when attempting to call them as in the documentation on smiles list.
```
Passed data must be molecules (rdkit.Chem.rdChem.Mol instances) and each …
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Hi:
thanks for your work, it help me a lot on my molecule SFT task.
I get a quastion about the molecule-caption data: in paper, you said your molecule data come from mol_instructions and ChEB…
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~/AutoDock-GPU-develop$ ./bin/autodock_gpu_128wi --ffile ./input/1stp/derived/1stp_protein.maps.fld --filelist ./input/1stp/derived/ligand.txt
AutoDock-GPU version: v1.5-release
Error: Can't open …
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OPTIMADE specification v1.0.1 defines a structure as a set of sites, occupied by mixtures of atoms, with each atom described by its chemical type, mass and occupancy (proportion in the mixture). Means…
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Test Device
MacBook Air
Operating System
macOS 10.15.5
Browser
Safari 13.1.1
Problem Description
For https://github.com/phetsims/QA/issues/525. This bug seems to be platform-speci…
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My docking experiments of OSM-S-106 vs all crystal structures of Plasmodium kinases supports PKA (protein kinase A) as the top target (PDB 5kbf).
OSM-S-106 was docked into the ligand binding site w…
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**Describe the bug**
When drawing query molecules constructed from SMARTS that have partial, unclosed aromatic rings, some aromatic bonds are drawn as a dashed line overlaying a solid line instead of…