doyle-lab-ucla / edboplusLinks
EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
☆72Updated 3 weeks ago
Alternatives and similar repositories for edboplus
Users that are interested in edboplus are comparing it to the libraries listed below
Sorting:
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆97Updated 7 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- A benchmark dataset for polymer informatics.☆62Updated 4 years ago
- rule-based virtual polymer library generator☆36Updated last week
- A Python package for calculating molecular features☆172Updated 3 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆110Updated last week
- Schema for the Open Reaction Database☆103Updated 2 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆55Updated 5 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- Example scripts using the CSD Python API☆73Updated 2 weeks ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- An object-aware diffusion model for generating chemical reactions☆126Updated last year
- ☆43Updated 2 years ago
- A python package for chemical space visualization.☆145Updated 5 months ago
- tmQM dataset files☆53Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- ☆29Updated 9 months ago
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- molSimplify code☆189Updated this week
- Experimental Design via Bayesian Optimization☆135Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆109Updated this week
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- ☆51Updated last month
- ☆138Updated 8 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 8 months ago
- ☆66Updated 5 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆23Updated 8 months ago
- AI-enhanced computational chemistry☆90Updated last week