Name | Version | Summary | date |
aquasol |
1.6.0 |
Thermodynamic and physico-chemical properties for water and aqueous solutions |
2024-03-19 15:46:43 |
octadist |
3.1.0 |
OctaDist: A tool for calculating distortion parameters in molecule. |
2024-03-19 13:47:23 |
kda |
0.3.0 |
Kinetic Diagram Analysis tools |
2024-03-19 02:29:07 |
gopem |
0.8 |
GOPEM is a graphical user interface of OPEM |
2024-03-17 04:01:14 |
opem |
1.4 |
Open Source PEM Cell Simulation Tool |
2024-03-16 16:21:33 |
pylattica |
0.1.3 |
pylattica is a package for fast prototyping of lattice models for chemistry and materials science |
2024-03-13 18:40:32 |
svante |
0.4.1 |
Configurable Arrhenius plots with uncertainties and ratios |
2024-03-11 22:38:19 |
cprex |
0.3.0 |
Chemical Properties Relation Extraction |
2024-03-08 16:47:08 |
acepython |
0.0.14 |
Python wrapper for the FORTRAN ACE code. |
2024-03-08 12:20:43 |
prolif |
2.0.2 |
Interaction Fingerprints for protein-ligand complexes and more |
2024-03-06 23:38:18 |
chemprop |
1.7.0 |
Molecular Property Prediction with Message Passing Neural Networks |
2024-03-04 23:52:00 |
fplore |
0.6 |
FPLO run evaluation |
2024-03-04 14:38:49 |
pyvalem |
2.5.16 |
A package for managing simple chemical species and states |
2024-03-01 16:46:54 |
load-atoms |
0.2.12 |
Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS) |
2024-03-01 09:17:12 |
shakenbreak |
3.3.1 |
Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations. |
2024-02-29 22:42:03 |
cbsyst |
0.4.9 |
Tools for calculating ocean C and B chemistry. |
2024-02-29 18:14:25 |
carbspec |
0.0.2 |
Tools for calculating pH and Alkalinity from spectrophotometric data. |
2024-02-28 14:31:21 |
periodic-table-cli |
2.1.1 |
An interactive Periodic Table of Elements app for the console! |
2024-02-25 17:29:15 |
qiskit-nature-pyscf |
0.4.0 |
Qiskit Nature PySCF: Third-party integration plugin of Qiskit Nature + PySCF. |
2024-02-23 13:38:34 |
qiskit-nature |
0.7.2 |
Qiskit Nature: A library of quantum computing chemistry/physics experiments |
2024-02-23 10:20:50 |