aclarkxyz / data_coordinchiLinks
Data for Coordination Complexes for the InChI Identifier
☆12Updated 4 years ago
Alternatives and similar repositories for data_coordinchi
Users that are interested in data_coordinchi are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated 2 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Draw molecules with plotly!☆48Updated 4 months ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 3 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 3 months ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Updated last week
- ☆15Updated 3 years ago
- Automated calculation of cavity in molecular cages☆21Updated 4 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- Chemoinformatics toolkit with support for inorganic molecules☆41Updated 11 months ago
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆18Updated 3 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- ☆13Updated 2 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 2 months ago
- tmQM dataset files☆53Updated 4 months ago
- Synthesis generative model☆47Updated 3 months ago
- QM-based enzyme model generation and validation.☆14Updated 11 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- Physical validation of molecular simulations☆56Updated last month
- ☆50Updated 11 months ago