23 packages found

PubChemPy

A simple Python wrapper around the PubChem PUG REST API.
  1. pubchem
  2. python
  3. rest
  4. api
  5. chemistry
  6. cheminformatics
7 Contributors
1.0.4published 8 years agoMIT

rdkit-pypi

A collection of chemoinformatics and machine-learning software written in C++ and Python
  1. cheminformatics
  2. pypi
  3. pypi-package
  4. python
  5. python-library
  6. rdkit
4 Contributors
2022.9.5published 2 years agoBSD-3-Clause

thermo

Chemical properties component of Chemical Engineering Design Library (ChEDL)
  1. chemical
  2. engineering
  3. chemistry
  4. mechanical
  5. thermodynamics
  6. databases
  7. cheminformatics
  8. viscosity
  9. density
  10. heat
  11. capacity
  12. thermal
  13. conductivity
  14. surface
  15. tension
  16. combustion
  17. environmental
  18. solubility
  19. vapor
  20. pressure
  21. equation
  22. of
  23. state
  24. molecule
  25. chemical-engineering
  26. environmental-engineering
  27. equation-of-state
  28. heat-capacity
  29. mechanical-engineering
  30. physics
  31. process-simulation
  32. surface-tension
  33. thermal-conductivity
  34. vapor-pressure
13 Contributors
0.4.2published 1 month agoMIT

datamol

A python library to work with molecules. Built on top of RDKit.
  1. cheminformatics
  2. drug-design
  3. drug-discovery
  4. medicinal-chemistry
  5. molecule
  6. molecules
  7. python
  8. rdkit
20 Contributors
0.12.5published 10 months agoApache-2.0

org.openscience.cdk:cdk-sdg

Modular library for Cheminformatics
  1. bioinformatics
  2. blueobelisk
  3. cheminformatics
  4. chemistry
  5. code4lib
  6. java
77 Contributors
2.11published 1 month agoGPL-3.0, GPL-3.0+

chemicals

Chemical properties component of Chemical Engineering Design Library (ChEDL)
  1. chemical
  2. engineering
  3. chemistry
  4. mechanical
  5. thermodynamics
  6. databases
  7. cheminformatics
  8. viscosity
  9. density
  10. heat
  11. capacity
  12. thermal
  13. conductivity
  14. surface
  15. tension
  16. combustion
  17. environmental
  18. solubility
  19. vapor
  20. pressure
  21. equation
  22. of
  23. state
  24. molecule
5 Contributors
1.3.3published 1 month agoMIT

PyTDC

Therapeutics Data Commons
  1. artificial-intelligence
  2. benchmarks
  3. bioinformatics
  4. biology
  5. biomedicine
  6. biotech
  7. cheminformatics
  8. chemistry
  9. datasets
  10. deep-learning
  11. drug-discovery
  12. machine-learning
  13. medicine
  14. precision-medicine
  15. therapeutics
28 Contributors
1.1.15published 4 weeks agoMIT

dgllife

DGL-based package for Life Science
  1. pytorch
  2. dgl
  3. graph-neural-networks
  4. life-science
  5. drug-discovery
  6. bioinformatics
  7. cheminformatics
  8. deep-learning
  9. geometric-deep-learning
  10. molecule
21 Contributors
0.3.2published 2 years agoApache-2.0

epam.indigo

Indigo universal cheminformatics toolkit
  1. bingo
  2. cheminformatics
  3. chemistry
  4. dotnet
  5. drug-discovery
  6. inchi
  7. indigo
  8. java
  9. molecule-visualization
  10. molfile
  11. postgresql
  12. python
  13. smarts
  14. smiles
  15. webassembly
59 Contributors
1.30.1published 3 days agoApache-2.0

molplotly

molplotly is an add-on to plotly built on RDKit which allows 2D images of molecules to be shown in scatterplots when hovering over the datapoints.
  1. science
  2. chemistry
  3. cheminformatics
  4. data-visualization
  5. molecule-viewer
  6. plotly-dash
  7. rdkit
5 Contributors
1.1.8published 2 years agoApache-2.0
Showing 1 to 10 of 23 results