croningp / ChemputerSoftware
Software for running the Chemputer in association with the supporting publication in Science
☆97Updated 2 years ago
Alternatives and similar repositories for ChemputerSoftware:
Users that are interested in ChemputerSoftware are comparing it to the libraries listed below
- Molecular bloom filter tool☆114Updated 10 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Quantum mechanical descriptor generation☆53Updated 4 years ago
- ☆61Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated this week
- Graph neural network for predicting NMR chemical shifts☆48Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Schema for the Open Reaction Database☆96Updated last week
- Conda build recipe for the rdkit☆51Updated 3 years ago
- CheTo - Chemical Topic Modeling☆32Updated 3 years ago
- Scripts and input files associated with docking and free energy calculations for the COVID Moonshot☆57Updated last year
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆16Updated 9 months ago
- Name Reaction Ontology☆40Updated last year
- ☆22Updated 2 years ago
- Notebook-integrated tools for molecular simulation and visualization☆166Updated 6 years ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- ☆108Updated 8 years ago
- Structure-informed machine learning for kinase modeling☆53Updated last month
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 3 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆57Updated 5 years ago
- Experiments with expanded ensembles to explore chemical space☆187Updated 2 weeks ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆149Updated this week
- psi4+RDKit☆98Updated 2 years ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆102Updated last year
- Machine learning predictions of bond dissociation energy☆57Updated 5 months ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆45Updated 4 years ago
- ☆87Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 2 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆87Updated last year