François Bérenger

vp-tree. Vantage point tree implementation in OCaml

vector3. module for 3D vectors (implemented as a record of x, y and z floats)

UNIX-fun. Some configuration files to make life under UNIX fun

vdW_grid_bench. Van der Waals 3D grid initialization benchmark

svmwrap. Wrapper on top of libsvm-tools

tox21. My copy of the Tox21 dataset

standardizer. almost mirror of https://github.com/flatkinson/standardiser

vantage_point_tree_from_codepad. Vantage point tree (vp-tree) implementation in OCaml, original comes from http://codepad.org/F1hckj5K

tox21baseline. mirror of https://spotlite.nih.gov/opensource/tox21baseline.git

torchani. Accurate Neural Network Potential on PyTorch

SynthI. Open-source tool for synthons-based library design.

tinker. Tinker: Software Tools for Molecular Design

string_starts_with_bench. some bench for batteries

tinker9. Tinker9: Next Generation of Tinker with GPU Support

strip-it. backup of silicos-it's strip-it-1.0.2

tinker-hp. Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs

TDC. Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development

teachopencadd. TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

tevang-tutorials. Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.