| Name | Version | Summary | date |
| MDAnalysis |
2.5.0 |
An object-oriented toolkit to analyze molecular dynamics trajectories. |
2023-05-27 20:52:21 |
| streamlit-ketchersa |
0.0.1 |
This library is a streamlit app for chemical or medical use that open and draw small molecules |
2023-05-26 20:42:29 |
| chemfunc |
1.0.0 |
Chem Func |
2023-05-23 23:34:06 |
| chemfiles |
0.10.4 |
Read and write computational chemistry files |
2023-05-23 10:49:17 |
| streamlit-seqviz |
0.0.5 |
This library is a streamlit app for chemical or medical use that show DNA sequences effectively |
2023-05-22 07:57:23 |
| qiskit-nature |
0.6.1 |
Qiskit Nature: A library of quantum computing chemistry/physics experiments |
2023-05-17 13:14:11 |
| load-atoms |
0.0.9 |
Large Open Access Datasets for Atomistic Materials Science (LOAD-AtoMS) |
2023-05-16 12:10:40 |
| jms-metabolite-services |
0.5.7 |
conversion, search of metabolic models and metabolomics data |
2023-05-13 20:49:16 |
| khipu-metabolomics |
0.7.0 |
Common utilities for interpreting mass spectrometry data |
2023-05-13 20:35:31 |
| zahner-analysis |
1.0.6 |
Python package for the analysis of electrochemical impedance spectra. |
2023-05-08 06:33:53 |
| molplotly |
1.1.8 |
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. |
2023-05-06 16:12:35 |
| fplore |
0.5 |
FPLO run evaluation |
2023-05-03 19:19:10 |
| shakenbreak |
23.4.27 |
Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations. |
2023-04-27 17:46:13 |
| qiskit-nature-pyscf |
0.1.1 |
Qiskit Nature PySCF: Third-party integration plugin of Qiskit Nature + PySCF. |
2023-04-26 21:41:36 |
| piro |
2023.4.24 |
piro is software designed to assist in planning of synthesis pathways for inorganics |
2023-04-24 22:38:18 |
| thermo |
0.2.24 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2023-04-23 22:43:27 |
| chemicals |
1.1.3 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2023-04-23 21:44:45 |
| geomm |
0.2.1 |
A simple no-nonsense library for computing common geometry on macromolecular systems. |
2023-04-21 15:19:34 |
| nano-qmflows |
0.14.0 |
Derivative coupling calculation |
2023-04-20 01:31:39 |
| qmflows |
0.13.0 |
Automation of computations in quantum chemistry |
2023-04-19 17:43:18 |