Framework to build chemistry logfile data repository and access it through web
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Updated
Aug 31, 2017 - Python
Framework to build chemistry logfile data repository and access it through web
Test task for the position of data analyst in the BIOCAD Corporation
Molecular viewer [Work in progress]
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.
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.
small molecule processing scripts
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
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
Artifical "saturation" of Bemis-Murcko scaffolds retrieved with DataWarrior.
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