doyle-lab-ucla / auto-qchemLinks
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
☆113Updated 3 months ago
Alternatives and similar repositories for auto-qchem
Users that are interested in auto-qchem are comparing it to the libraries listed below
Sorting:
- A Python package for calculating molecular features☆204Updated 2 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆59Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆84Updated 2 months ago
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Schema for the Open Reaction Database☆107Updated 5 months ago
- tmQM dataset files☆58Updated 8 months ago
- ☆153Updated last year
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated 3 weeks ago
- A python package for chemical space visualization.☆149Updated 11 months ago
- Predicting reaction performance using machine learning☆59Updated 5 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆69Updated 11 months ago
- ☆17Updated 4 years ago
- Example scripts using the CSD Python API☆84Updated 2 weeks ago
- ☆54Updated last month
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 6 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆73Updated 6 months ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆25Updated 7 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 2 months ago
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated 3 weeks ago
- psi4+RDKit☆104Updated 6 months ago
- ☆35Updated 4 months ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- ☆108Updated 4 years ago
- The Chemical Data Processing Toolkit☆103Updated last week