vikram-sundar / ML4MolEng_Spring2022
Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).
☆10Updated 2 years ago
Alternatives and similar repositories for ML4MolEng_Spring2022:
Users that are interested in ML4MolEng_Spring2022 are comparing it to the libraries listed below
- ☆11Updated last year
- ☆16Updated 6 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆23Updated 2 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Automated Transition States Builder☆11Updated last year
- Code to compute electronic and steric features to create a database of ligands and their properties☆14Updated 3 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆11Updated 6 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- Computational Chemistry☆22Updated 6 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- ☆11Updated 3 years ago
- ☆26Updated 3 months ago
- ☆9Updated last year
- Collection of tools for computational chemists working in computer-aided drug design.☆17Updated last week
- A Python package for data-mining the QM9 dataset☆16Updated last month
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆14Updated 8 months ago
- Store your chemical data in a single file!☆12Updated 3 weeks ago
- ☆8Updated 5 years ago
- References, presentations and other resources☆15Updated last year
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last month
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 6 months ago
- ☆14Updated 11 months ago
- ☆13Updated last year
- ☆37Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆23Updated 2 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 2 weeks ago
- fast functionalisation of molecules☆36Updated 3 years ago
- MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…☆18Updated last week