Reverse Dependencies of rdkit

The following projects have a declared dependency on rdkit:

• malt.wangyq.net — no summary
• map4-ojmb — MinHashed AtomPair Fingerprint of Radius 2
• 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.
• MASSiveChem — MASSIVEChem is a pip-installable package for analytical chemistry. It simulates molecule mass spectra and graphically displays them. It includes tools like a functional group finder and unsaturation calculator to aid chemical analysis.
• massspecgym — MassSpecGym: A benchmark for the discovery and identification of molecules
• matchms — Python library for large-scale comparisons and processing of tandem mass spectral data
• matchms-extras — Additional functionalities to be used with matchms
• matchmsextras — Additional functionalities to be used with matchms
• MCPoly — Useful tools for Computational Chemistry for polymers
• MDAnalysis — An object-oriented toolkit to analyze molecular dynamics trajectories.
• MDANSE — MDANSE Core package - Molecular Dynamics trajectory handling and analysis code
• mdonatello — 2D small molecule visualization for MDAnalysis
• MDPOW — A library for computing solvation/water partitioning coefficients using molecular dynamics simulations
• meantools — Integration of multi-omics data for biosynthetic pathway discovery
• medchem — Medchem: Molecular filtering for drug discovery.
• medchemfilters — Utility for reaction modeling using graph grammar
• meeko — Python package for preparing small molecule for docking
• megnet — MatErials Graph Networks for machine learning of molecules and crystals.
• metabolike — Build graph database from BRENDA and BioCyc for studying reprogrammed metabolisms.
• metallicious — no summary
• metanetx-post — Enrich the information coming from MetaNetX from additional sources.
• mgktools — Marginalized Graph Kernel Library for Molecular Property Prediction
• mhp — Facilitates solubility calculations on a wide range of polymers.
• mindspore-gl — MindSpore graph learning
• minedatabase — Metabolic In silico Network Expansions
• mite_extras — Parsing, conversion, and validation functionality for Minimum Information about a Tailoring Enzyme (MITE) files.
• mkite-conformer — plugin to deal with conformer generation in mkite
• mkite-core — distributed computing for high-throughput materials simulation
• MLDockKit — Python package that calculates Lipinsky descriptors, predicts pIC50 and performs docking
• MLinvitroTox — MLinvitroTox performs high-throughput hazard-based prioritization of high-resolution mass spectrometry data.
• mlrap — Machine Learning Regression Analyse Packages
• MLWC — MMLWC (machine learning Wannier center)
• modifinder — ModiFinder package
• moebius — Python package for optimizing peptide sequences using Bayesian optimization (BO)
• mofdscribe — Ecosystem for digital reticular chemistry
• moffragmentor — Splits MOFs into metal nodes and linkers.
• mofreinforce — mofreinforce
• mofstructure — A Python tool to deconstruct MOFs into building units and compute porosity. The code removes guests from MOFs and all porous systems, computes SMILES strings and InChIKeys of all building units.
• mol-coma — Choi, J., Seo, S. & Park, S. COMA: efficient structure-constrained molecular generation using contractive and margin losses. J Cheminform 15, 8 (2023). https://doi.org/10.1186/s13321-023-00679-y
• mol-eval — A tool for the evaluation of molecules smiles
• mol-ga — Simple genetic algorithms for 2D molecular design.
• mol-kit — This is a molecule structure file conversion library
• molalkit — MolALKit: A Toolkit for Active Learning in Molecular Data.
• molbeam-fp — no summary
• MolBokeh — Simple package to display molecules images in bokeh interactive charts.
• molbotomy — Tool to clean, process, and split molecular data
• molbox — Create simulation boxes for LAMMPS.
• molcloud — Insert SVGs into matplotlib figures
• molcompview — MolCompass Visualization Tool: Visualize your Chemical Space
• mold2-pywrapper — Python wrapper for Mold2 descriptors
• MolDAIS — Molecular Property Optimization with Molecular Descriptors over Actively Identified Subspaces
• moldock — Python moldock to facilitate molecular docking
• moldrug — moldrug is a python package for drug-oriented optimization on the chemical space.
• MoleculaPy — A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
• molecule-resolver — A package to use several web services to find molecule structures, synonyms and CAS.
• moleva — evaluate molecule properties
• molfeat — molfeat - the hub for all your molecular featurizers
• molflux — A foundational package for molecular predictive modelling
• MolGNN-update — no summary
• molgraph — Graph Neural Networks for Molecular Machine Learning
• molimg — no summary
• moll — no summary
• molnetpack — 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
• MolParse — Package for parsing, writing, and modifying molecular structure files
• molpipeline — Integration of rdkit functionality into sklearn pipelines.
• molspotter — Identify silly molecules
• molstat — 用于计算分子性质和绘制性质分布的工具。
• MolTx — Molcule Transformer X Model
• molvoxel — MolVoxel:Easy-to-Use Molecular Voxelization Tool
• mordredcommunity — Community-Maintained Version of mordred
• ms2deepscore — Deep learning similarity measure for comparing MS/MS spectra.
• ms2query — Tool to query MS/MS spectra against mass spectral library
• MSMetaEnhancer — Repository for tool that adds more annotations (e.g. SMILES, InChI, CAS number) to MSP files (Python version).
• mtmtoolkit — A convenient tool for chemists or researchers who need to prepare Gaussian input files quickly, without manually converting SMILES to XYZ format or typing out the Gaussian input file parameters by hand.
• mucos — Multi-SuCOS: Score derivative compounds based how well they recapitulate the shape and colour of multiple (fragment) inspiration hits
• munkres-rmsd — Proper RMSD calculation between molecules using the Kuhn-Munkres Hungarian algorithm.
• myopic-mces — A package for computation of the myopic MCES distance
• nerdd-module — Base package to create NERDD modules
• neurosnap — Collection of useful bioinformatic functions and tools for various computational biology pipelines.
• nlesc-CAT — A collection of tools designed for the automatic construction of chemical compounds.
• nmross — Gives an approximate 1H NMR when given a smiles or a IUPAC name of a molecule with maximum one aromatic ring and no double bonds.
• nonadditivity — A program to find key complex patterns in SAR data
• novana — NovAna (Novelty Analysis) is a cheminformatics tool that that extends the decomposition of molecules into Bemis-Murcko frameworks (J. Med. Chem. 1996, 39, 15, 2887-2893) and allows the enumeration of partially decomposed scaffolds.
• onglai-classify-homologues — A cheminformatics algorithm to classify homologous series.
• openpom — Open-source Principal Odor Map models for Olfaction
• openqdc — ML ready Quantum Mechanical datasets
• ord-schema — Schema for the Open Reaction Database
• paccmann-predictor — PyTorch implementation of PaccMann
• palmiche — A python package for automation of MD simulations
• papyrus-scripts — A collection of scripts to handle the Papyrus bioactivity dataset
• papyrus-structure-pipeline — Papyrus Structure Pipeline
• pdbeccdutils — Toolkit to parse and process small molecules in wwPDB
• pdbinf — Load PDB files into rdkit with nonstandard residues
• pepsift — Identify peptides and derivatives from small molecule datasets
• PerturbNet — PerturbNet
• pGrAdd — Python package implements the Group Additivity (GA) method for estimating thermodynamic properties
• pharmacophore-toolkit — A simple pharmacophore modeling toolkit
• physicsml — A package for all physics based/related models
• pichemist — Calculates the isoelectric point (pI) of a peptide/protein using the Henderson-Hasselbalch equation with the predicted pKa values of its amino acids.
• pksmart — PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules