Alternatives and similar repositories for chemfunc

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

• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• aivant / ShapeLinker
  ☆25Updated last month
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• wenhao-gao / SynNet
  ☆94Updated 3 years ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆65Updated 7 months ago
• rdkit / PREFER
  ☆29Updated 2 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆52Updated 6 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆72Updated 10 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆67Updated last week
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆42Updated last year
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆73Updated 9 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆50Updated 4 years ago
• learningmatter-mit / PatentChem
  Downloads USPTO patents and finds molecules related to keyword queries
  ☆68Updated 2 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆50Updated 2 months ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆50Updated 5 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• oxpig / DEVELOP
  ☆56Updated last year
• samuelmurail / docking_py
  Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…
  ☆67Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆79Updated 7 months ago
• shuyana / DiffusionProteinLigand
  ☆80Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆29Updated last year
• zhenglz / OnionNet-SFCT
  Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
  ☆29Updated last year
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated last year
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 3 years ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆33Updated 5 years ago
• rxn4chemistry / biocatalysis-model
  RXN for biochemical reactions
  ☆73Updated 3 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated 2 months ago