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QUBEKit Public
Forked from qubekit/QUBEKitQuantum Mechanical Bespoke Force Field Derivation Toolkit
Python MIT License UpdatedJul 5, 2024 -
papers-for-molecular-design-using-DL Public
Forked from AspirinCode/papers-for-molecular-design-using-DLList of molecular design using Generative AI and Deep Learning
GNU General Public License v3.0 UpdatedMar 19, 2024 -
Getting-Started-with-Generative-AI Public
Forked from youssefHosni/Getting-Started-with-Generative-AIA curated list of articles and tutorials to start with and understand generative AI
UpdatedDec 31, 2023 -
chemfunc Public
Forked from swansonk14/chemfuncUseful functions for working with small molecules
Python MIT License UpdatedDec 29, 2023 -
gt4sd-core Public
Forked from GT4SD/gt4sd-coreGT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
Jupyter Notebook MIT License UpdatedNov 27, 2023 -
IDD-papers-fragrl Public
Forked from Sanofi-Public/IDD-papers-fragrlRepo for fragrl code for publication
Python UpdatedSep 6, 2023 -
AF_Cluster Public
Forked from HWaymentSteele/AF_ClusterPredict multiple protein conformations using sequence clustering and AlphaFold2.
Jupyter Notebook MIT License UpdatedJul 10, 2023 -
making-it-rain Public
Forked from pablo-arantes/making-it-rainCloud-based molecular simulations for everyone
Rich Text Format MIT License UpdatedMay 17, 2023 -
protein-ligand-binding-free-energy-calculations Public
Forked from google-research/protein-ligand-binding-free-energy-calculationsJupyter Notebook Apache License 2.0 UpdatedFeb 28, 2023 -
ASGARD Public
Forked from bio-hpc/ASGARDASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the corresponding report easily
C UpdatedFeb 10, 2023 -
Cheminformatics-Teaching-Material Public
Forked from Sulstice/Cheminformatics-Teaching-MaterialResources, Code, and Other things I use to teach Cheminformatics.
UpdatedJan 7, 2023 -
waterkit Public
Forked from forlilab/waterkitTool to predict water molecules placement and energy in ligand binding sites
Python GNU General Public License v3.0 UpdatedNov 1, 2022 -
rdkit-scripts Public
Forked from meddwl/rdkit-scriptsrdkit scripts making life easier
Python MIT License UpdatedOct 11, 2022 -
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multiobj-rationale Public
Forked from wengong-jin/multiobj-rationaleMulti-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
Python MIT License UpdatedJul 29, 2022 -
CompBiology-Biophysics Public
Forked from groponp/CompBiology-BiophysicsIt's an general repository containing multiple script for several task into computational biophysics or biology.
Python UpdatedJul 27, 2022 -
practical_cheminformatics_tutorials Public
Forked from PatWalters/practical_cheminformatics_tutorialsPractical Cheminformatics Tutorials
Jupyter Notebook MIT License UpdatedApr 26, 2022 -
ff15ipq-lig Public
Forked from darianyang/ff15ipq-ligScripts for ff15ipq ligand parameter derivation
Shell BSD 3-Clause "New" or "Revised" License UpdatedApr 22, 2022 -
yank Public
Forked from choderalab/yankAn open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Python MIT License UpdatedMar 19, 2022 -
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PD-L1-inhibitors Public
This repository contains machine learning models, scripts, datasets, prediction results for PD-L1 inhibitors developed around the phenoxymethyl-biphenyl core scaffold
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openmoltools Public
Forked from choderalab/openmoltoolsAn open set of tools for automating tasks relating to small molecules
Python MIT License UpdatedFeb 11, 2021 -
py4chemoinformatics Public
Forked from joofio/py4chemoinformaticsPython for chemoinformatics
Jupyter Notebook Other UpdatedFeb 10, 2021 -
tez Public
Forked from abhishekkrthakur/tezTez is a super-simple and lightweight Trainer for PyTorch. It also comes with many utils that you can use to tackle over 90% of deep learning projects in PyTorch.
Python Apache License 2.0 UpdatedNov 24, 2020 -
smilite Public
Forked from rasbt/smiliteA Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
Python GNU General Public License v3.0 UpdatedJul 26, 2020 -
pdb4amber Public
Forked from hainm/pdb4amberPDB analyzer and fixer for Amber simulations
Python Other UpdatedFeb 18, 2020 -
FastScript Public
Forked from zagrosman/FastScriptThis page will provide highly fast-running python scripts for biologists and biotechnologists. I want to develop my ideas to help my colleagues all over the world for saving their time during compu…
Scheme GNU General Public License v3.0 UpdatedJun 1, 2019 -
rdkit Public
Forked from susanhleung/rdkitThe official sources for the RDKit library
C++ Other UpdatedNov 6, 2018
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