Metadata-Version: 2.1
Name: tscode
Version: 0.0.6
Summary: Computational chemistry general purpose transition state builder
Home-page: https://www.github.com/ntampellini/tscode
Author: Nicolò Tampellini
Author-email: nicolo.tampellini@yale.edu
License: UNKNOWN
Description: ## TSCoDe: Transition State Conformational Docker.
        Systematically generate poses for bimolecular and trimolecular transition states. Support for open and cyclical transition states, exploring all regiosomeric and stereoisomeric poses.
        
        ## TSCoDe Changelog
        
        ### 0.0.1 (10 Aug 2021)
        - First release
        
        ### 0.0.2 (10 Aug 2021)
        - If pivots decrease during a bend, an exception is raised. Future versions might have a different behavior in this scenario.
        
        ### 0.0.3 (10 Aug 2021)
        - setup.py bugfixes.
        
        ### 0.0.5 (1 Sep 2021)
        - SADDLE keyword implementation.
        - Added keywords print at top of log
        - Pairings are now of two types: reactive atoms (a, b, c) or NCIs (x, y, z). The latter are adjusted when specifying distances with DIST but are left free to reach their equilibrium distance (HalfSpring constraint + additional relax).
        - Major code cleaning, refactoring and reordering
        - Added solvent support for calculators (SOLVENT keyword)
        - Dihedral embeds now support both the SADDLE and NEB keywords
        - Similar structures are now pruned in a rational way: the best looking is kept (fast_score)
        
        ### 0.0.6 (2021)
        - Updated module call adding __main__.py file to tscode/
        - All internal imports are now relative to main module (import 'tscode.module' instead of 'import module')
        - Maximum number of conformers per molecule is now 10, since the compenetration/similarity pruning algs are faster and more efficient (still overridden by LET keyword)
        - Removed strict versioning for python required libraries
        - Removed MMFF keyword
        - Added NOEMBED, FFOPT, FFCALC, FFLEVEL and TS keywords
        - Added a Clustered Conformational Search implementation
        - Old csearch> operator is now called confab>
        - New csearch> operator is the TSCoDe conformational search engine
        - General code optimizations
        - Added profiling command line keyword (-p)
Keywords: computational chemistry,ASE,transition state,xtb
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.8
Description-Content-Type: text/markdown
