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
- 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 3 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- An ecosystem for digital reticular chemistry☆49Updated 11 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆59Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- An open-source effort towards accessible polymer data☆37Updated 4 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Draw molecules with plotly!☆48Updated 4 months 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
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 2 months ago
- Quantum to Molecular Mechanics (Q2MM)☆25Updated 3 weeks ago
- ☆51Updated last year
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Updated last month
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated 3 months ago
- QM-based enzyme model generation and validation.☆14Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated last month
- ☆31Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- tmQM dataset files☆53Updated 5 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- AIMNet-NSE model☆45Updated last year
- Chemoinformatics toolkit with support for inorganic molecules☆41Updated last year
- ☆24Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated 11 months ago
- Physical validation of molecular simulations☆56Updated last month