Giter Club home page Giter Club logo

SallyS.'s Projects

sire icon sire

Sire Molecular Simulations Framework

stoned-selfies icon stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

syba icon syba

Synthetic Bayesian Classification

tautobase icon tautobase

Contains relevant project files to publicly available tautomer database "Tautobase" for DataWarrior

ties_md icon ties_md

Python package built on OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.

torchdrug icon torchdrug

A powerful and flexible machine learning platform for drug discovery

ttclust icon ttclust

clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)

ugm2023 icon ugm2023

Materials for the 2023 MDAnalysis User Group Meeting

virtual_libraries icon virtual_libraries

Supporting code for the paper «Generative molecular design in low data regimes»

xyz2mol icon xyz2mol

Converts an xyz file to an RDKit mol object

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.