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RDKIT

RDKit

Open-source toolkit for cheminformatics

RDKit is open-source toolkit for cheminformatics. It was developed by Greg Landrum with numerous additional contributions from the RDKit open source community

RDKit

Python (programming language)

General-purpose programming language

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

Python (programming language)

Python_(programming_language)

Aromaticity (cheminformatics)

Computational methods for identifying aromatic ring systems

plus envelope rings for small fused systems) RDKit provides multiple aromaticity models: AROMATICITY_RDKIT (default): Rule-based, follows 4n+2 with consideration

Aromaticity (cheminformatics)

Aromaticity_(cheminformatics)

Simplified Molecular Input Line Entry System

Chemical species structure notation

Bioclipse Blue Obelisk Chemistry Development Kit ECCE JOELib OELib Open Babel RDKit Proprietary AlvaDesc Canvas Chemicalize Discovery Studio OEChem TK Chemical

Simplified Molecular Input Line Entry System

Simplified_Molecular_Input_Line_Entry_System

Molecular descriptor

yapcwsoft.com/dd/padeldescriptor/ RDKit Yes Yes Yes Yes No No Yes Last update 2024 Free open source https://github.com/rdkit/rdkit scikit-fingerprints Yes Yes

Molecular descriptor

Molecular_descriptor

Anaconda (Python distribution)

Python distribution

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

Anaconda (Python distribution)

Anaconda_(Python_distribution)

Pandas (software)

Python library for data analysis

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

Pandas (software)

Pandas_(software)

List of cheminformatics toolkits

Java, Perl, C#, Ruby http://openbabel.org/ , RDKit BSD-3-Clause License C++, Python https://www.rdkit.org/ CDPKit LGPL-2.1 C++, Python https://cdpkit

List of cheminformatics toolkits

List_of_cheminformatics_toolkits

Scikit-learn

Python library for machine learning

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

Scikit-learn

NumPy

Python library for numerical programming

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

NumPy

List of computational chemistry software

toolkit Open-source Pipeline Pilot Cheminformatics workflow Commercial RDKit Cheminformatics and ML Open-source SAMSON Modeling platform Commercial Scigress

List of computational chemistry software

List_of_computational_chemistry_software

Flask (web framework)

Python web framework

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

Flask (web framework)

Flask_(web_framework)

List of Python software

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

List of Python software

List_of_Python_software

SciPy

Open-source Python library for scientific computing

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

SciPy

List of free and open-source software packages

Avogadro Biskit Chemistry Development Kit Gabedit Ghemical JOELib Open Babel RDKit SHELX Cantera CASINO CONQUEST DP code EXC code FDMNES Internal Coordinate

List of free and open-source software packages

List_of_free_and_open-source_software_packages

Django (web framework)

Python web framework

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

Django (web framework)

Django_(web_framework)

Quantitative structure–activity relationship

Predictive chemical model

Retrieved 13 August 2023. 15. Scikit-Mol Integration of Scikit-learn models and RDKit featurization scikit-mol on pypi.org 16. scikit-fingerprints Molecular fingerprints

Quantitative structure–activity relationship

Quantitative_structure–activity_relationship

Glide (docking)

Molecular modeling software

Bioclipse Blue Obelisk Chemistry Development Kit ECCE JOELib OELib Open Babel RDKit Proprietary AlvaDesc Canvas Chemicalize Discovery Studio OEChem TK Chemical

Glide (docking)

Glide_(docking)

List of open-source code libraries

Python BSD-3 PyTorch Lightning Python Apache 2.0 Qiskit Python Apache 2.0 RDKit Python BSD-3 Requests Python Apache 2.0 RPyC Python GPL-2.0 Sage Manifolds

List of open-source code libraries

List_of_open-source_code_libraries

Biopython

Collection of open-source Python software tools for computational biology

PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow

Biopython

Comparison of software for molecular mechanics modeling

force fields, DFT and semi-empirical methods, conformational analysis with RDKit; partly GPU-accelerated Proprietary, commercial, gratis trial SCM Ascalaph

Comparison of software for molecular mechanics modeling

Comparison_of_software_for_molecular_mechanics_modeling

SAMSON

PMID 34771379. SAMSON Connect SAMSON 0.7.0 is available - Macs in Chemistry RDKit in SAMSON - Macs in Chemistry Vaucher, Alain C.; Reiher, Markus (2016).

SAMSON