unixjunkie Goto Github PK
Name: François Bérenger
Type: User
Company: The University of Tokyo
Bio: Chemoinformatician
Location: Japan
François Bérenger's Projects
useful_rdkit_utils
Some useful RDKit functions
v-synthes
vantage_point_tree_from_codepad
Vantage point tree (vp-tree) implementation in OCaml, original comes from http://codepad.org/F1hckj5K
vdw_grid_bench
Van der Waals 3D grid initialization benchmark
vector3
module for 3D vectors (implemented as a record of x, y and z floats)
vflp
VirtualFlow for Ligand Preparation
vftools
vina-gpu-2.0
Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
vina_docking
Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
virtual-screen-lab
Virtual laboratory for rational drug design and discovery at the blood-brain barrier.
vp-tree
Vantage point tree implementation in OCaml
vsflow
whales_descriptors
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
workshop
xyz2mol
Converts an xyz file to an RDKit mol object
yamc
Yet another ML method comparison
yield-paper
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