Reverse Dependencies of rdkit

The following projects have a declared dependency on rdkit:

• acheeve — Package coodinating multiple chembees
• 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
• altmol — no summary
• amorprot — AmorProt
• amp-flow — DeepMD-kit integration with Parsl workflow tools to accelerate development of Deep Potentials
• antibacterial-model — A model for predicting antibacterial activity from SMILES strings
• AqOrg — Estimate thermodynamic properties of aqueous organic compounds
• atomInSmiles — Atom-in-SMILES tokenizer for SMILES strings
• atomlite — A SQLite chemical database.
• 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
• BIOecmpy — Automated construction of enzyme constraint models using ECMpy workflow
• bionemo-controlled-generation — Guided molecule generation via the BioNemo cloud service
• BlueDesc-pywrapper — Python wrapper for BlueDesc molecular descriptors
• bofire — no summary
• 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.
• 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.
• chebai — no summary
• 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.
• chemdraw — Drawing molecules
• chemfeat — Calculate feature vectors for molecules using cheminformatics libraries.
• 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.
• ChemIITools — Tools for Chemistry Part II programming
• ChemInterface-ppchem — ...
• chemopy2 — "A Python library calculating molecular descriptors."
• 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
• chemtsv2 — ChemTSv2 is a flexible and versatile molecule generator based on reinforcement learning with natural language processing.
• chython — Library for processing molecules and reactions in python way
• chytorch — Library for modeling molecules and reactions in torch way
• clsar — RRD: A Reactivity-Related bond/atom-wise Descriptors (RRD) package
• cnapps — Predict CN cross-coupling reaction yield
• compfs — Composite Feature Selection using Deep Ensembles
• conplex-dti — Adapting protein language models and contrastive learning for DTI prediction.
• crem — CReM: chemically reasonable mutations framework
• cyc-pep-perm — Python package to predict membrane permeability of cyclic peptides.
• cyclicpeptide — A simple example package
• datamol — A python library to work with molecules. Built on top of RDKit.
• deepchem — Deep learning models for drug discovery, quantum chemistry, and the life sciences.
• depthcharge-ms — A mass spectrometry toolkit for deep learning with Transformer models.
• descmap — Automatic feature selection and volcano curve generation.
• descriptastorus — Descriptor creation, storage and molecular file indexing
• dev-hi-chem — dev-hi-chem - A template Python package for Harms Informatics
• dgpost — datagram post-processing toolkit
• dimorphite-ojmb — An open-source program for enumerating the ionization states of drug-like small molecules
• dmol-book — Style and Imports for dmol Book
• dockonsurf — Code to systematically find the most stable geometry for molecules on surfaces
• doranet — Python package for generating and analyzing chemical reaction networks
• dpdata — Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc.
• easydock — EasyDock Python module to facilitate molecular docking
• ecmpy — Automated construction of enzyme constraint models using ECMpy workflow
• ECMpy2.0 — Automated construction of enzyme constraint models using ECMpy workflow.
• emojichem — Replace elements with emojis in rdkit
• enumerate-smiles — Enumerate heterocycles, stereoisomers, tautomers and SMILES of molecules.
• espaloma-charge — no summary
• exmol — Counterfactual generation with STONED SELFIES
• fcd — Fréchet ChEMNet Distance
• fcd-torch — Fréchet ChemNet Distance on PyTorch
• fepops — OpenFEPOPS; A Python implementation of the FEPOPS molecular similarity method
• FGFinder — A package to identify functional groups in molecules.
• fluoriclogppka — Tool for pKa, logP prediction
• formula-validation — Package to represent formulas with adducts and process ms data from it.
• FPSim2 — Simple package for fast molecular similarity searching
• g16-input-generator — no summary
• gammagl — no summary
• gbmtsplits — A tool to create well-balanced data splits for multi-task learning
• gcms-data-analysis — Automatic analysis of GC-MS data
• givemeconformer — Quick way to generate a conformer on the command line
• gldm — no summary
• gptchem — Use GPT-3 to solve chemistry problems
• gradio-molgallery2d — A Gradio component designed for displaying a gallery of 2D molecular structures.
• gradio-molgallery3d — A Gradio component designed for displaying an interactive gallery of 3D molecular structures.
• graph-attention-student — MEGAN: Multi Explanation Graph Attention Network
• graphein — Protein & Interactomic Graph Construction for Machine Learning
• group_decomposition — A plugin for extracting data from .sum files and manipuating them
• gt4sd — Generative Toolkit for Scientific Discovery (GT4SD).
• guacamol — Guacamol: benchmarks for de novo molecular design
• hi-chem — hi-chem - A template Python package for Harms Informatics
• hippo-db — Hit Interaction Profiling and Procurement Optimisation
• hippo-plot — Lightweight companion to HIPPO for creating interactive data visualisations of HIPPO outputs
• hotpot-zzy — A python package designed to communicate among various chemical and materials calculational tools