Pinned Repositories
astartes
Better Data Splits for Machine Learning
Crow
Crow Really Outta Work - User Friendly GUI for High Throughput Experimentation Automation
fastprop
Fast Molecular Property Prediction with mordredcommunity
MATLAB-Start-to-Finish
Lectures, code examples, and practice questions for teaching MATLAB for applications in undergraduate chemical engineering classes.
mordred-community
Community-Maintained Version of mordred
presentable
Providing a Prettier Confusion Matrix for your Command Line
py2opsin
Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
py2sambvca
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
rmgdb
The ReactionMechanismGenerator Database Standard and Database
AIMSim
A Python toolbox to work with molecular similarity
JacksonBurns's Repositories
JacksonBurns/astartes
Better Data Splits for Machine Learning
JacksonBurns/py2opsin
Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
JacksonBurns/mordred-community
Community-Maintained Version of mordred
JacksonBurns/py2sambvca
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
JacksonBurns/fastprop
Fast Molecular Property Prediction with mordredcommunity
JacksonBurns/Crow
Crow Really Outta Work - User Friendly GUI for High Throughput Experimentation Automation
JacksonBurns/rmgdb
The ReactionMechanismGenerator Database Standard and Database
JacksonBurns/blank-python-project
Blank Python Project with Tests, Docs, Examples, GitHub Actions, and Packaging
JacksonBurns/fastsolv
JacksonBurns/padelpy
A Python wrapper for PaDEL-Descriptor software
JacksonBurns/use-rse-23-astartes
Extrapolation and Interpolation in Machine Learning Modeling with Fast Food and astartes
JacksonBurns/admin-requests
JacksonBurns/AIMSim
A Python toolbox to work with molecular similarity
JacksonBurns/certassist
JavaScript interface to ca.mit.edu and ca.csail.mit.edu
JacksonBurns/ChemPlot
A python package for chemical space visualization.
JacksonBurns/chemprop
Message Passing Neural Networks for Molecule Property Prediction
JacksonBurns/fastprop_llompart
fastprop on AqSolDBc and OChemCurated
JacksonBurns/gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
JacksonBurns/hamdb
Heavy Metals and Monomers Database
JacksonBurns/hirshfeld
Hirshfeld Analysis module for PySCF
JacksonBurns/molfeat
molfeat - the hub for all your molecular featurizers
JacksonBurns/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
JacksonBurns/pyEQL
A Python library for solution chemistry
JacksonBurns/RMG-actually-a-database
The actual database of chemical parameters used with Reaction Mechanism Generator
JacksonBurns/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
JacksonBurns/rmgdft
RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
JacksonBurns/scikit-dimension
A Python package for intrinsic dimension estimation
JacksonBurns/show-me
Show me my GitHub contributions!
JacksonBurns/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
JacksonBurns/TDC
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science