tbwxmu's Stars
jbremz/FDA-Analysis
Scraping and analysis of the (now retired) Drugs@FDA site - with scrapy and pandas
HITS-MCM/MD-IFP
MD trajectory analysis using protein-ligand Interaction Fingerprints
rdguez-mariano/autosim
Automatic detection of repeated objects
giovanni-bolcato/deepFMPOv3D
Implementation of Shape and Electrostatic similarity metric in deepFMPO.
hesther/espsim
Scoring of shape and ESP similarity with RDKit
rmislam/PythonSIFT
A clean and concise Python implementation of SIFT (Scale-Invariant Feature Transform)
marinagardella/PB_Forgery_Detection
Source code of the article ''Forgery detection in digital images by multi-scale noise estimation".
allenai/deepfigures-open
Companion code to the paper "Extracting Scientific Figures with Distantly Supervised Neural Networks" 🤖
bjekic/WallSegmentation
Implementation of a wall segmentation algorithm in PyTorch.
HMS-IDAC/ImageForensics
Learning Manipulation-Invariant Image Similarity for Detecting Re-Use of Images in Scientific Publications
hanjq17/GMN
[ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".
konstantinklemmer/pe-gnn
PyTorch implementation of the paper "Positional Encoder Graph Neural Networks for Geographic Data"
idealo/imagededup
😎 Finding duplicate images made easy!
oxpig/DEVELOP
j9650/MedusaGraph
lucidrains/alphafold2
To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released
miura/reproducible_bioimage_analysis
HMS-IDAC/BINDER
Bio-Image Near-Duplicate Examples Repository
plumed/plumed2
Development version of plumed 2
wesleymsmith/cx26_energy_network
generate and analyze cx26 pairwise interaction networks based on MMGBSA residue pair energies
choderalab/yank
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
andreabeccari/Molecular_Anatomy
KeenThera/fragment_generation
linfranksong/Input_TI
MCompChem/fep-benchmark
Benchmark set for relative free energy calculations.
katritchlab/V-SYNTHES
volkamerlab/KinFragLib
Kinase-focused fragment library
Laboratoire-de-Chemoinformatique/Synt-On
Open-source tool for synthons-based library design.
Vanabins28/AlphaSpace2_Tutorials
Tutorials for Beta Clusters and AlphaSpace2
divelab/GraphBP
Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]