Alternatives and similar repositories for LLM_DD_Challenge

Users that are interested in LLM_DD_Challenge are comparing it to the libraries listed below

• ohuelab / PairMap
  PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…
  ☆15Updated last month
• hidt4 / python-compchem-book
  『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）
  ☆23Updated last year
• chuiyang / atom-based_uncertainty_model
  ☆13Updated last year
• toshikiochiai / NPVAE
  ☆26Updated 2 years ago
• ohuelab / MMGX
  MMGX: Multiple Molecular Graph eXplainable Discovery
  ☆21Updated 5 months ago
• cbi-society / cheminfo_tutorial_20241028_pub
  ☆40Updated last year
• Kitaolab / PaCS-Toolkit
  PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
  ☆21Updated 8 months ago
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆120Updated 3 months ago
• prescient-design / StrainRelief
  ☆27Updated this week
• cbi-society / cheminfotutorial1023
  material for cheminfo tutorial
  ☆12Updated 2 years ago
• grzsko / ASAP
  ☆15Updated 2 years ago
• arwalkerlab / AutoParams
  ☆28Updated last year
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆50Updated 2 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated 2 months ago
• jensengroup / xyz2mol_tm
  xyz2mol for transition metal complexes.
  ☆18Updated 9 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆73Updated 2 years ago
• MasatakaYm / Molecular-Simulation
  分子シミュレーションの理論や関連するトピックをまとめたノート
  ☆26Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• ycu-iil / DyRAMO
  DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization
  ☆12Updated 8 months ago
• NoahHenrikKleinschmidt / buildamol
  A fragment-based molecular assembly toolkit
  ☆41Updated last week
• TuomoKalliokoski / SpaceHASTEN
  SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries
  ☆14Updated last month
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆46Updated last month
• torbengutermuth / SmartChemist
  ☆51Updated 2 months ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆58Updated 8 months ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated last year