aspuru-guzik-group / Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices
☆14Updated 11 months ago
Alternatives and similar repositories for Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices:
Users that are interested in Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices are comparing it to the libraries listed below
- Fast Molecular Property Prediction with mordredcommunity☆23Updated 2 weeks ago
- A brain for self-driving laboratories☆36Updated 3 months ago
- Python program for modelling and simulating polymers.☆34Updated 3 weeks ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Augmenting Polymer Datasets via Iterative Rearrangement☆11Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packing☆20Updated 3 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated 11 months ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- Store your chemical data in a single file!☆12Updated 3 weeks ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆14Updated 3 years ago
- A Python package for data-mining the QM9 dataset☆16Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆14Updated 8 months ago
- ☆14Updated 2 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆31Updated 7 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated last month
- Quantifying Pairwise Chemical Similarity for Polymers☆13Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- rule-based virtual polymer library generator☆36Updated 3 months ago
- Mindless molecule generator in a Python package.☆23Updated 2 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- A trivial demo of chemical regioselectivity prediction via machine learning☆12Updated 11 months ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- ☆16Updated 6 months ago