doyle-lab-ucla / auto-qchemLinks
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
☆106Updated last week
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☆179Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆78Updated last week
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- ☆147Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last month
- A python package for chemical space visualization.☆149Updated 8 months ago
- ☆17Updated 4 years ago
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- psi4+RDKit☆102Updated 4 months ago
- The Chemical Data Processing Toolkit☆98Updated last week
- Example scripts using the CSD Python API☆77Updated last week
- Schema for the Open Reaction Database☆106Updated 2 months ago
- Experimental and calculated small molecule hydration free energies☆122Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Predicting reaction performance using machine learning☆57Updated 4 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆23Updated 3 months ago
- ☆51Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 8 months ago
- The official repository of Uni-pKa☆69Updated 5 months ago
- AIMNet-NSE model☆45Updated last year
- ☆76Updated 2 years ago
- ☆31Updated last month