Reverse Dependencies of rdkit-pypi

The following projects have a declared dependency on rdkit-pypi:

• aiarc — Chemical and Pharmaceutical Autoencoder - Providing reproducible modelling for quantum chemistry
• amsr — Another molecular string representation
• asciimol — An ASCII molecule viewer.
• astrochem-embedding — Language models for astrochemistry
• astrochem-ml — Cheminformatics tools for astrochemistry
• astromol — A Database of Molecules Detected in Space
• AttentionOdorify — Attention based BiLSTM model for Olfactory Analysis
• auglichem — Data augmentation of molecules and crystals.
• AutoDocker — Simple program to quickly dock ligands using Autodock Vina
• BGCfinder — Biosynthetic Gene Cluster finder with Graph Neural Network
• carate — Chemical and Pharmaceutical Autoencoder - Providing reproducible modelling for quantum chemistry
• chem-ant — Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.
• chem-classification — Deep learning in smiles win / loss evaluation.
• chembl-downloader — Reproducibly download, open, parse, and query ChEMBL
• cheminftools — A collection of tools for daily cheminformatics tasks.
• chemxor — Privacy Preserving AI/ML for Drug Discovery
• cider-chem — ChemIcal DatasEt compaRator (CIDER) is a Python package which primarily utilizes RDKit to compare and visualize different chemical compounds from two different datasets.
• CIxTools — Cheminformatics Tools
• classification-mega-chem-mesh — A Compound classification engine
• cpa-tools — Compositional Perturbation Autoencoder (CPA)
• deepmol — DeepMol: a python-based machine and deep learning framework for drug discovery
• deepsmirud — deepsmirud
• dglgo — DGL
• dive-into-graphs — DIG: Dive into Graphs is a turnkey library for graph deep learning research.
• drfp — An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
• equilibrator-cheminfo — Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.
• Fragmenstein — Scaffold hopping between bound compounds by stitching them together like a reanimated corpse
• gc-meox-tms — In-silico MeOX/TMS derivatization of chemical compounds
• glyles — A tool to convert IUPAC representation of glycans into SMILES strings
• graphchem — Graph-based machine learning for chemical property prediction
• gt4sd-molformer — Molformer's submodule of GT4SD.
• guacamol — Guacamol: benchmarks for de novo molecular design
• helloworld-jmg — A test
• ivette — Python client for Ivette Computational chemistry and Bioinformatics project
• jaqpotpy — Standardizing molecular modeling
• jax-dips — Differentiable 3D interfacial PDE solvers written in JAX using the Neural Bootstrapping Method.
• ligning — Accelerated Lignin Structure Generation with Graph-based Multiscale Modeling
• LigPrepper — Simple program to quickly prepare ligand 3d SDF/MOL2/PDBQT from smiles
• lohi-splitter — Train-test splitter for Lead Optimization and Hit Identification tasks.
• MASSA-Algorithm — MASSA Algorithm is a Python package to separate data sets of molecules into training and test sets, considering the diversity of structural, physicochemical and biological characteristics of these molecules.
• ml4pd — ML4PD - an open-source libray for building Aspen-like process models via machine learning.
• mol-translator — Molecule processing package for working with NMR data. Used for pipeline with DFT calculation & machine learning preprocessing
• MoleculeACE — MoleculeACE
• moleculex — MoleculeX: a new and rapidly growing suite of machine learning methods and software tools for molecule exploration
• molgx — Package for Molecule Generation Experience (MolGX).
• Molml-tools — A collection of tools for molecular machine learning
• molsetrep — A library for molecular representation learning.
• mrl-pypi — Molecular reinforcement learning
• naclo — Cleaning toolset for small molecule drug discovery datasets
• Nano-CAT — A collection of tools for the analysis of nanocrystals.
• nanoreactor-processing — Automated evaluation of computational nanoreactor simulations
• nfp — Keras layers for machine learning on graph structures
• nlesc-CAT — A collection of tools designed for the automatic construction of chemical compounds.
• nmrgnn-data — Chemical shift prediction dataset
• omigami-client — A package to access Omigami services.
• polyga — Polymer Genetic Algorithm
• proteinshake — Protein structure datasets for machine learning.
• pura — Clean chemical data quickly
• pyrfume — A validation library for human olfactory psychophysics research.
• pytoda — pytoda: PaccMann PyTorch Dataset Classes.
• qdx — Python SDK for interacting with the QDX API
• QEPPI — Calculation module of QEPPI
• rxn-metrics — Metrics for RXN models
• rxn-onmt-models — Training of OpenNMT-based RXN models
• RXNMapper — Reaction atom-mapping from transformers
• ScaffoldGraph — ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for generating scaffold networks and scaffold trees.
• signaturizer3D — Infer the bioactivity of molecules using models trained on molecular 3D structures.
• supramolecular-sugar — SUpramolecular recoGnition prediction in porous moleculAR materials
• ternviz — Render SMILES into 3D video
• torchdrug — A powerful and flexible machine learning platform for drug discovery
• wandb — A CLI and library for interacting with the Weights & Biases API.