Alternatives and similar repositories for rdkitcffi

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

• rdkit-rs / rdkit-sys
  Rust crate for linking against the RDKit C++ API
  ☆21Updated last year
• dehaenw / ECFPinvert
  Algorithmic inversion of extended connectivity fingerprints (ECFP)
  ☆18Updated 10 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated this week
• czodrowskilab / VSFlow
  ☆93Updated 5 months ago
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆89Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆45Updated 2 months ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• healx / lig3dlens
  ☆55Updated 5 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆37Updated 5 months ago
• PDBeurope / ccdutils
  A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…
  ☆61Updated 5 months ago
• CBDD / rDock
  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…
  ☆57Updated 5 months ago
• rxdock / rxdock
  RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…
  ☆68Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆104Updated 11 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆50Updated last month
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆73Updated 11 months ago
• knu-lcbc / MolForge
  ☆24Updated 2 years ago
• molecularinformatics / roshambo
  ☆83Updated 11 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆141Updated 3 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 7 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• freesasa / freesasa-python
  FreeSASA Python Module
  ☆56Updated last week
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆60Updated last month
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆90Updated 2 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆56Updated 9 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆27Updated last month
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆110Updated 11 months ago