PyDigger - unearthing stuff about Python


NameVersionSummarydate
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
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