samgeoesp

University of Bath PhD Student

Pinned Repositories

cclib
Parsers and algorithms for computational chemistry logfiles
Language:Python0 0 00
geomtosmarts
Python package to convert transition state output files into reaction SMILES/SMARTS.
Language:Python00
practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
Language:Jupyter Notebook00
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
Language:Python00
samgeoesp.github.io
Testing GitHub Pages
0 1 00
the-incredible-pytorch
The Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.
0 0 00
distortion-interaction_ML
Repository for the paper titled "Distortion/Interaction Analysis via Machine Learning"
Language:Python20

samgeoesp/cclib
Parsers and algorithms for computational chemistry logfiles
Language:Python0 0 00
samgeoesp/geomtosmarts
Python package to convert transition state output files into reaction SMILES/SMARTS.
Language:Python00
samgeoesp/practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
Language:Jupyter Notebook00
samgeoesp/PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
Language:Python00
samgeoesp/samgeoesp.github.io
Testing GitHub Pages
0 1 00
samgeoesp/the-incredible-pytorch
The Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.
0 0 00