Alternatives and similar repositories for protein-ligand-binding-free-energy-calculations

Users that are interested in protein-ligand-binding-free-energy-calculations are comparing it to the libraries listed below

• NVIDIA-Digital-Bio / dualbind

  View on GitHub
  DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…
  ☆14Oct 21, 2025Updated 3 months ago
• ZovcIfzm / GeneBERT

  View on GitHub
  A combination of RoBERTa trained from scratch on masking histone modification patterns rather than the English language and XGBoost, pred…
  ☆13Apr 22, 2021Updated 4 years ago
• vlvovch / lennard-jones-cuda

  View on GitHub
  Molecular dynamics simulation and visualization of the Lennard-Jones system utilizing CUDA-enabled GPU's
  ☆17Oct 14, 2025Updated 4 months ago
• deezer / similar_artists_ranking

  View on GitHub
  Cold Start Similar Artists Ranking with Gravity-Inspired Graph Autoencoders (RecSys 2021)
  ☆20Oct 17, 2021Updated 4 years ago
• jkitchin / s20-06681

  View on GitHub
  Data science and machine learning in chemical engineering
  ☆25May 27, 2020Updated 5 years ago
• openforcefield / cmiles

  View on GitHub
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23May 17, 2021Updated 4 years ago
• OpenFreeEnergy / alchemiscale

  View on GitHub
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆34Feb 9, 2026Updated last week
• openforcefield / openff-qcsubmit

  View on GitHub
  Automated tools for submitting molecules to QCFractal
  ☆27Feb 10, 2026Updated last week
• Honza-R / NCIAtlas

  View on GitHub
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Jan 13, 2025Updated last year
• LostCow / KLUE

  View on GitHub
  KLUE Benchmark 1st place (2021.12) solutions. (RE, MRC, NLI, STS, TC)
  ☆25Apr 11, 2022Updated 3 years ago
• moleview / moleview

  View on GitHub
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆31Feb 6, 2025Updated last year
• nyukat / greedy_multimodal_learning

  View on GitHub
  Characterizing and overcoming the greedy nature of learning in multi-modal deep neural networks
  ☆30May 25, 2022Updated 3 years ago
• lackeylela / openASO

  View on GitHub
  openASO is a project designed to identify regulatory regions of an RNA that can be targeted by antisense oligonucleotides.
  ☆10Sep 30, 2021Updated 4 years ago
• elvissoares / PyDFTele

  View on GitHub
  The Density Functional Theory for Electrolyte Solutions
  ☆10Sep 13, 2022Updated 3 years ago
• andysim / MPIDOpenMMPlugin

  View on GitHub
  OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.
  ☆11Feb 7, 2025Updated last year
• mattleung10 / GoTo_Telescope_Mount

  View on GitHub
  Alt-azimuth telescope mount controlled by a Raspberry Pi and Arduinos
  ☆12Jan 3, 2020Updated 6 years ago
• Jussmith01 / ANI-Tools

  View on GitHub
  ☆11Aug 29, 2022Updated 3 years ago
• Zhaolab-GitHub / ZHMolGraph

  View on GitHub
  ☆14Dec 18, 2024Updated last year
• Arkadiy-Garber / BagOfTricks

  View on GitHub
  A collection of python and bash scripts for various bioinformatics-related tasks
  ☆12Sep 19, 2024Updated last year
• agrybauskas / rotag

  View on GitHub
  A collection of tools that generate and analyse side-chain rotamer libraries
  ☆10Updated this week
• AntonMu / Census2020

  View on GitHub
  Visualizing 230 years of US Census data
  ☆12Feb 23, 2020Updated 5 years ago
• DanielEss-lab / Mason

  View on GitHub
  Automated Transition States Builder
  ☆11Jun 1, 2023Updated 2 years ago
• corazzon / inflearn-new-year-event-2020

  View on GitHub
  기획자와 마케터를 위한 이벤트 댓글 분석 - feat. 인프런 새해 다짐 이벤트
  ☆11Apr 22, 2020Updated 5 years ago
• SKTeamLab / P4ward

  View on GitHub
  ☆16Dec 2, 2025Updated 2 months ago
• terencezl / ScriptsForVASP

  View on GitHub
  Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…
  ☆13Dec 15, 2014Updated 11 years ago
• alchemistry / alchemtest

  View on GitHub
  the simple alchemistry test set
  ☆10Nov 20, 2025Updated 2 months ago
• custardcream98 / DevPort

  View on GitHub
  OpenAI API를 활용해 이력서를 넣으면 예상 질문을 뽑아주는 서비스
  ☆37Apr 7, 2023Updated 2 years ago
• jules-leguy / BBOMol

  View on GitHub
  Surrogate-based black-box optimization method for molecular properties
  ☆12Oct 22, 2022Updated 3 years ago
• zhjohnchan / bert-clip-synesthesia

  View on GitHub
  [Findings of ACL-2023] This is the official implementation of On the Difference of BERT-style and CLIP-style Text Encoders.
  ☆14Jun 7, 2023Updated 2 years ago
• wiederm / pkasolver-data

  View on GitHub
  Data repository for pkasolver
  ☆12Mar 28, 2022Updated 3 years ago
• laxmimerit / Covid-19-Preprocessed-Dataset

  View on GitHub
  ☆10Mar 10, 2023Updated 2 years ago
• boostcampaitech3 / final-project-level3-cv-17

  View on GitHub
  [2022.05.16 ~ 2022.06.10] 🌤️미세먼지 없는 맑은 사진📷 - 부스트캠프 AI Tech 3기 최종 프로젝트
  ☆14Jun 11, 2022Updated 3 years ago
• pamelafox / chrome-cards

  View on GitHub
  Flash cards chrome extensions
  ☆13Jul 12, 2022Updated 3 years ago
• unibg-seclab / sesqlite

  View on GitHub
  ⨝ Mandatory Access Control for SQLite databases
  ☆14Oct 11, 2016Updated 9 years ago
• cryingjin / AMIOK

  View on GitHub
  [제 11회 투빅스 컨퍼런스] AM I OK ? - 전문의 답변 기반 심리진단 AI
  ☆12Jan 19, 2021Updated 5 years ago
• teaguesterling / rdalchemy

  View on GitHub
  RDKit integration to SQLAlchemy
  ☆10Oct 6, 2020Updated 5 years ago
• inrap8206 / Dacon-Gas-Supply-Predict-3rd_place

  View on GitHub
  [데이콘] 가스공급량 수요예측 모델 개발 대회 3등
  ☆11Apr 12, 2022Updated 3 years ago
• concept-inversion / Recommendation-System

  View on GitHub
  Creating a simple recommendation system on the Basis of similarity
  ☆11Jun 13, 2018Updated 7 years ago
• syncdoth / Chain-of-Hindsight-PyTorch

  View on GitHub
  Unofficial implementation of Chain of Hindsight (https://arxiv.org/abs/2302.02676) using pytorch and huggingface Trainers.
  ☆11Apr 5, 2023Updated 2 years ago