{"repo":"grimme-lab/CENSO","free":true,"listed":false,"github":"https://github.com/grimme-lab/CENSO","clone":"git clone https://github.com/grimme-lab/CENSO.git","description":"CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles","language":"Python","stars":36,"topics":["computational-chemistry","quantum-chemistry","nmr-spectroscopy","optical-rotation","uv-vis","workflow"],"license":"LGPL-3.0","category":"workflow-automation","readme_excerpt":"CENSO - Commandline and Python Package for Conformer-Rotamer Ensembles CENSO is a Python package designed to automate the refinement of Conformer-Rotamer Ensembles at the DFT level . It supports both command-line usage and usage via a fully implemented Python API . CENSO enables calculations of ensemble properties like NMR parameters , optical rotation , and UV-Vis spectra . --- Key Features - Prescreening, Screening, Optimization, and Refinement of conformer-rotamer ensembles. - Geometry Optimization using: - ORCA (native optimizer) - xtb (ANCOPT) - Thermal contributions using xtb Hessians - Solvent Models : - ORCA: CPCM , SMD - Turbomole: COSMO , DCOSMORS , COSMORS - xtb: ALPB , GBSA - Property Calculations : - NMR : ORCA, Turbomole - Optical Rotation : Turbomole - UV/Vis : ORCA - Agnostic to global optimizer , input files just need to be in xyz-format (CLI) - CLI and Python API --- Update: CENSO 3.0 Version 3.0 introduces significant architectural improvements, particularly enhancing its usability as a Python package . Overall usage is also improved, e.g.: - automatic system path exploration (finding program binaries, program versions, etc.), - automatic system recognition, - improved clarity for printout, - improved logging, - more configuration options for command-line interface. Configuration is now managed using Pydantic V2 , and several keywords have been updated. Refer to example.censo2rc for details. Resources and tasks are now managed using Dask. This is in prepara","default_branch":null,"files":null,"tree":[],"storefront":"/r/grimme-lab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/grimme-lab/CENSO/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}