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asparagus

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-python-chemistry

A curated list of Python packages related to chemistry

basilea-beamer

Latex Beamer Template for Presentations (University of Basel, Department of Mathematics and Computer Science)

cartographer

chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

conformal-prediction

Lightweight, useful implementation of conformal prediction on real data.

h2phe

Potential energy surface for H₂⁺--He

hydradelta

Repository for the code of the $\Delta$-learning predictions of the hydra challenge

livazquezs.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

martini3-small-molecules

Martini 3 small-molecule database

mp2-heh2p-pes

Potential energy surface of HeH2P using MP2 method

paper_boltzmann_generators

physnet

Code for training PhysNet models

physnet_der

Implementation of Deep Evidential Regression method for the PhysNet model

pids-notebooks

python-intro

Jupyter Notebooks for Python Introduction, University of Basel, May 2020

pythoncourseunibas

qmlify

regression-prior-networks

An official PyTorch implementation of "Regression Prior Networks" for effective runtime uncertainty estimation.

rkhs_ch2o

si_phd_thesis

Supporting information associated with my PhD thesis.

tautobase

Contains relevant project files to publicly available tautomer database "Tautobase"

tautomerspaper

Files for publication on JCTC

test_documention

tikz_graphs

xyz2mol

Converts and xyz file to an RDKit mol object

xyz_to_orcaint

Python script to convert a standard xyz to orca internal coordinates format