Lists (9)
Stars
A Python library of algorithms for the baseline correction of experimental data.
Software for running the Chemputer in association with the supporting publication in Science
A Python utility for the processing and quantification of chromatography data
Transparent calculations with uncertainties on the quantities involved (aka "error propagation"); calculation of derivatives.
pandas support for uncertainties
A small library for automatically adjustment of text position in matplotlib plots to minimize overlaps.
Pipeline for particle picking in cryo-electron microscopy images using convolutional neural networks trained from positive and unlabeled examples. Also featuring micrograph and tomogram denoising w…
The Science bibliography style for biblatex
LaTeX class for submissions to the American Chemical Society (ACS), and BibTeX styles for all ACS journals
grimme-lab / crest
Forked from crest-lab/crestConformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Strain Visualization for Inherently Strained Organic Molecules
CREST - A program for the automated exploration of low-energy molecular chemical space.
A python script to plot an energy level diagram from an input file.
SwinIR: Image Restoration Using Swin Transformer (official repository)
Tool to build force field input files for molecular simulation
Package to make analysis of transmission electron microscopy images simple.
In this repository several Octave scripts will be available
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
A modular, easy to extend GFlowNet library
Python library to determine the point group of molecular geometries
A basic Abinit's input file syntax highlighting for quick validation
Gabedit is a free graphical user interface for computational chemistry packages. Computational chemistry packages supported by Gabedit : Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac…
Plots absorption spectra from from ORCA output files
Point symmetry analysis tool for theoretical chemistry objects