PyDigger - unearthing stuff about Python


NameVersionSummarydate
st4sd-runtime-core 2.2.0 A tool for creating and deploying computational experiments 2024-10-08 15:00:49
viewORCA 0.2.2 This program is designed to allow the user to inspect calculations from ORCA. This is to be used along side the ORCA Reaction Mechanism Tutorial. 2024-05-20 04:18:02
polypharm 0.4.3 A Python-based library to perform IFD and MMGBSA calculations on different targets using a polypharmacological approach. 2024-05-06 21:37:11
kallisto 1.0.10 The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented. 2023-09-14 12:23:14
overreact 1.2.0 ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data 2023-04-25 21:30:44
molextract 1.0.0 Parse Molcas/OpenMolcas log files in a modular way 2023-02-11 18:28:29
hourdayweektotal
4914327580281713
Elapsed time: 1.76472s