openbabel
Here are 12 public repositories matching this topic...
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
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Mar 26, 2024 - Python
Framework to build chemistry logfile data repository and access it through web
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Aug 31, 2017 - Python
Molecular viewer [Work in progress]
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Apr 26, 2020 - Python
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
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Jan 15, 2024 - Python
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
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Mar 27, 2024 - Python
A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.
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Oct 28, 2021 - Python
small molecule processing scripts
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Oct 26, 2023 - Python
A quick prediction of selectivities for the electrophilic substitution of homo- & heteroaromatic systems (Kromann et al., 2018ChemSci660 (http://dx.doi.org/10.1039/C7SC04156J) now ported to Python3.
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Sep 4, 2023 - Python
Test task for the position of data analyst in the BIOCAD Corporation
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Mar 31, 2020 - Python
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