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:
- ☆15Updated 4 years ago
- An ecosystem for digital reticular chemistry☆49Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆51Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 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 last month
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆19Updated 4 years ago
- tmQM dataset files☆54Updated 6 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 3 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆41Updated last year
- An open-source effort towards accessible polymer data☆38Updated 4 years ago
- ☆23Updated 2 years ago
- Python program for modelling and simulating polymers.☆39Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 weeks ago
- QM-based enzyme model generation and validation.☆14Updated last year
- The architector python package - for 3D metal complex design. C22085☆67Updated 3 weeks ago
- A Python library for prediction of polymeric material properties.☆19Updated 3 years ago
- AIMNet-NSE model☆45Updated last year
- ☆61Updated 2 months ago
- ☆10Updated 2 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- ☆13Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- fast functionalisation of molecules☆37Updated 3 years ago