ProLIF

Fingerprint generator

Tool for generating interaction fingerprints from molecular dynamics trajectories and docking simulations

Interaction Fingerprints for protein-ligand complexes and more

GitHub

377 stars
14 watching
71 forks
Language: Python
last commit: almost 2 years ago
Linked from 1 awesome list

cheminformaticsdockingdrug-designdrug-discoverymdanalysismolecular-dynamicsrdkit

Backlinks from these awesome lists:

Related projects:

RepositoryDescriptionStars
mishima-syk/py4chemoinformaticsA comprehensive guide to chemoinformatics using Python and RDKit223
chrisb2/micropython-fingerprintLibrary to read fingerprint sensors using MicroPython on ESP32 and other boards.16
amber-md/cpptrajTools for analyzing and processing molecular dynamics trajectory data139
zudi-lin/pytorch_connectomicsA deep learning framework for automatic and semi-automatic segmentation of 3D image stacks in connectomics172
chemplexity/chromatographyA toolbox providing functions for data analysis in chromatography and mass spectrometry, written in MATLAB.67
cyllab/ccinputA tool that automates the generation of input files for computational chemistry simulations42
boscoh/pdbremixAnalyzes protein structures and simulations62
theparanoids/rdfpAnalyzes Remote Desktop Protocol packets to generate unique fingerprints38
choderalab/openmmtoolsA toolkit providing tools and methods for simulating molecular systems using the OpenMM engine255
robsyme/workflows-proteogenomicsVersioned and shareable computational biology workflows for proteogenomics analysis.2
mariewelt/openchemA deep learning toolkit for computational chemistry and drug design research684
dana-farber-aios/pathmlA toolkit for computational pathology that provides tools and frameworks for analyzing biomedical images and data398
alvaroparker/libfprint-rsA Rust wrapper around libfprint library for fingerprint recognition and sensor functionality.11
digital-chemistry-laboratory/morfeusA Python package for calculating molecular features.165
dftlibs/numgridGenerates numerical integration grids for molecules based on atom coordinates and basis set information.47