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37 repositories
denspart
Public- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
Selector
PublicPython library of algorithms for selecting diverse subsets of data for machine-learning.PyCI
Publiciodata
PublicPython library for reading, writing, and converting computational chemistry file formats and generating input files.procrustes
PublicPython library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.- High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
BFit
Publicresummation
Public- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
NICE.jl
Publicgrid
PublicPython library for numerical integration, interpolation, and differentiation on (molecular) grids.- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
horton3
PublicHORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable features for quantum chemistry, thereby extending the functionality that was previously available in HORTON 2.xgopt
PublicPython library for optimizing molecular structures and determining chemical reaction pathways.cgbasis
PublicB3DB
Public templateroberto
PublicCollection of configurable development workflowsfanpy
Public- Cheap lint solution for PRs
cellcutoff
Public