Reverse Dependencies of rdkit

The following projects have a declared dependency on rdkit:

• aamutils — Collection of atom-atom-mapping utility functions.
• acheeve — Package coodinating multiple chembees
• adme-py — Tool to calculate ADME properties in python.
• admetscore — The ADMETSCORE is a software that aims to facilitate the ADMET analysis of molecules resulting from pharmacophore research.
• aiidalab-widgets-base — Reusable widgets for AiiDAlab applications.
• aimDIAS — Very fast D/I analysis with aimnet2
• AIMSim — Python command line and GUI tool to analyze molecular similarity.
• aimsim-core — Core AIMSim molecular featurization and comparison utilities.
• aiondata — A common data access layer for AI-driven drug discovery.
• aizynthfinder — Retrosynthetic route finding using neural network guided Monte-Carlo tree search
• albert-toolkit — Python toolkit for Albert Invent
• aleimi — Stochastic Conformation Analysis at semi empirical level with ab initio refinement for small molecules
• alphabase — An infrastructure Python package of the AlphaX ecosystem
• alphafold3-pytorch — Alphafold 3 - Pytorch
• alphafold3-pytorch-lightning-hydra — AlphaFold 3 - Pytorch
• altmol — no summary
• amethyst-rdkit — An analogue generator.
• amorprot — AmorProt
• amp-flow — DeepMD-kit integration with Parsl workflow tools to accelerate development of Deep Potentials
• analoguesplit — A Chemically Biased Parametric Data Splitting Method
• antibacterial-model — A model for predicting antibacterial activity from SMILES strings
• applique — Chemical drawing with Python
• AqOrg — Estimate thermodynamic properties of aqueous organic compounds
• atomInSmiles — Atom-in-SMILES tokenizer for SMILES strings
• atomlite — A SQLite chemical database.
• auroris — Data Curation in Polaris
• auto-qchem — auto-qchem
• autodft — Automated conformer searching and DFT calculations
• automol — no summary
• AutoPoly — AutoPoly
• baybe — A Bayesian Back End for Design of Experiments
• bbprepared — no summary
• bemm-gen — Biomolecular Environment Mimicking Model GENerator
• better-moles-patent-finder — A tool designed to enhance patent discovery by leveraging MongoDB for efficient storage, querying, and analysis of patent data. This repository includes features to streamline patent searches, improve retrieval accuracy, and support advanced filtering and indexing capabilities.
• bio-dataset-manager — A small package to manage biological data.
• BIOecmpy — Automated construction of enzyme constraint models using ECMpy workflow
• biomapper — A unified Python toolkit for biological data harmonization and ontology mapping
• bionemo-controlled-generation — Guided molecule generation via the BioNemo cloud service
• BlueDesc-pywrapper — Python wrapper for BlueDesc molecular descriptors
• bofire — no summary
• boltz — Boltz-1
• breadth-first-fragmentation — breadth first fragmentation package
• c3p — CHEBI Classification Programs
• cage-json-extractor — no summary
• CageCavityCalc — no summary
• cagey — Streamlined automated data analysis.
• cando-py — CANDO is a unique computational drug discovery, design, and repurposing platform.
• cascadia — De novo sequencing for DIA mass spectrometry data
• ccsd — CCSD (Combinatorial Complex Score-based Diffusion) is a sophisticated score-based diffusion model designed to generate Combinatorial Complexes using Stochastic Differential Equations. This cutting-edge approach enables the generation of complex objects with higher-order structures and relations, thereby enhancing our ability to learn underlying distributions and produce more realistic objects.
• cemm-gen — Cellular Environment Mimicking Model GENerator
• cgexplore — no summary
• chai_lab — Chai Discovery tools for AI + protein research.
• chebai — no summary
• chem-ant — Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.
• chem-mat-data — Interface with database of chemistry and material science datasets for machine learning
• chem-smores — no summary
• chem-templates — A python library for controlling chemical space
• chembl-structure-pipeline — ChEMBL Structure Pipeline
• chemcharts — ChemCharts: Chemical Space Visualizer
• chemcrow — Accurate solution of reasoning-intensive chemical tasks, powered by LLMs.
• chemcurry — no summary
• ChemDescriptors — Chemical descriptors is a powerful Python package facilitating calculation of fingerprints for CSV files
• chemdraw — Drawing molecules
• chemfeat — Calculate feature vectors for molecules using cheminformatics libraries.
• chemfunc — Useful functions and scripts for working with small molecules.
• chemical-converters — Chemical-Converters, developed by Knowledgator, showcases our technological capabilities in the chemical domain with entry-level models for a glimpse into potential applications. It's collection of tools for converting one chemical format into another. You can choose any model at HuggingFace trained to do specific convertion and setup your pipeline with the framework.
• Chemical-Descriptors — Chemical descriptors is a powerful Python package facilitating calculation of fingerprints for CSV files
• chemical-safety — A package for retreiving chemical safety information
• chemicalspace — An Object-oriented Representation for Chemical Spaces
• ChemIITools — Tools for Chemistry Part II programming
• ChemInterface-ppchem — ...
• chemloader — Retrieve and work with molecular data from multiple sources
• chemopy2 — "A Python library calculating molecular descriptors."
• chemperium — Chemperium package
• chemplot — A python library for chemical space visualization.
• chemprobe — A package for chemprobe
• chemprop — Molecular Property Prediction with Message Passing Neural Networks
• ChemScraper — Scraping chemical vendors for pricing/availability info.
• ChemSpaceAL — ChemSpaceAL Python package: an efficient active learning methodology applied to protein-specific molecular generation
• ChemTraYzer — Reaction models from molecular dynamics simulations.
• chemtsv2 — ChemTSv2 is a flexible and versatile molecule generator based on reinforcement learning with natural language processing.
• chiralfinder — The chiralfinder package.
• chromaquant — Analytical platform for gas chromatography
• chython — Library for processing molecules and reactions in python way
• chytorch — Library for modeling molecules and reactions in torch way
• classyfire-cli — classyfire commandline tool
• clsar — RRD: A Reactivity-Related bond/atom-wise Descriptors (RRD) package
• cmonge — Extension of the Monge Gap to learn conditional optimal transport maps
• cnapps — Predict CN cross-coupling reaction yield
• compassdock — A comprehensive accurate assessment approach for deep learning based molecular docking
• compfs — Composite Feature Selection using Deep Ensembles
• concise-dti — Learning a CoNCISE language for small-molecule binding
• conplex-dti — Adapting protein language models and contrastive learning for DTI prediction.
• crem — CReM: chemically reasonable mutations framework
• cremdock — CReM-dock: molecule generation and decoration guided by molecular docking
• crimm — Chemistry with the ReInvented Macromolecular
• cyc-pep-perm — Python package to predict membrane permeability of cyclic peptides.
• cyclicpeptide — A python package for cyclic peptides drug design
• D4CMPP — Molecular property prediction based on Graph Convolution Network published by Deep4Chem
• DADMSPeakSolver — Program for the automated analysis and sample selection of high-throughout LC-DAD-MS data.