alxpks's Stars
limresgrp/FMAP_v1
Codes to use funnel-metadynamics and funnel metadynamics automated protocol
life4/textdistance
📐 Compute distance between sequences. 30+ algorithms, pure python implementation, common interface, optional external libs usage.
MolecularAI/Lib-INVENT
microsoft/Web-Dev-For-Beginners
24 Lessons, 12 Weeks, Get Started as a Web Developer
rdkit/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
NIEHS/OPERA
Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.
roukydesbois/django-rdkit
chembl/ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
Discngine/fpocket
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).
ferbachega/gtkdynamo2
EasyHybrid - GTKDynamo is free/open source interface designed to facilitate determining reaction pathways in biological systems, specially using hybrid QC/MM (or QM/MM) methods.
vuejs/vue
This is the repo for Vue 2. For Vue 3, go to https://github.com/vuejs/core
angular/angular
Deliver web apps with confidence 🚀
adamchainz/django-cors-headers
Django app for handling the server headers required for Cross-Origin Resource Sharing (CORS)
saleor/saleor
Saleor Core: the high performance, composable, headless commerce API.
prcurran/hotspots
A knowledge-based method for determining small molecule binding "hotspots".
encode/django-rest-framework
Web APIs for Django. 🎸
app-generator/fullstack-flask-vuejs-argon-design
Flask Vuejs - Built with Automation Tools | AppSeed App Generator
app-generator/flask-apps
Flask Apps - Open-Source And Paid | AppSeed
app-generator/django-dashboards
Django Dashboards - Admin Panels coded in Django | AppSeed
pyscf/pyscf
Python module for quantum chemistry
MobleyLab/basic_simulation_training
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
OpenMD/OpenMD
Molecular Dynamics in the Open
jax-md/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
mdtraj/mdtraj
An open library for the analysis of molecular dynamics trajectories
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Goodman-lab/DP5
Python workflow for DP5 and DP4 analysis of organic molecules
michellab/BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
DrrDom/crem
CReM: chemically reasonable mutations framework
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
wireservice/csvkit
A suite of utilities for converting to and working with CSV, the king of tabular file formats.