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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
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)
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)
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
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
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)
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)
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
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
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
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)
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
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
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)
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
PyroBot library PySide PyTorch PyTorch Lightning Python-Ogre Qiskit QLattice RDKit RPyC Sage Manifolds SageMath ScientificPython scikit-learn scikit-multiflow
List_of_Python_software
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)
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
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
Python Apache 2.0 Query Abstraction Layer Python MIT RDFLib Python MIT 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
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
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
RDKIT
RDKIT
RDKIT
RDKIT
Boy/Male
Indian, Punjabi, Sikh
One Absorbed in Virtues
Boy/Male
Hindu, Indian
Continuer
Boy/Male
Indian, Sanskrit
Lofty; Long; High; Deep; God Siva
Boy/Male
British, English
From the Summer Estate
Boy/Male
Arabic, Indian, Muslim
Pretty; Handsome; Beautiful; Pleasant
Surname or Lastname
English
English : variant spelling of Giles.
Boy/Male
Muslim/Islamic
The guided one
Boy/Male
Hindu
Lord of all senses
Boy/Male
Arabic, Muslim
Great Emperor
Girl/Female
Australian, French, German, Italian, Latin, Portuguese, Shakespearean
Staff Bearer; Appeared in Coriolanus
RDKIT
RDKIT
RDKIT
RDKIT
RDKIT