akensert / molgraph
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
☆52Updated last month
Alternatives and similar repositories for molgraph:
Users that are interested in molgraph are comparing it to the libraries listed below
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- ☆56Updated 2 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- ☆23Updated last year
- ☆86Updated last year
- The graph-convolutional neural network for pka prediction☆78Updated last year
- ☆26Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Ligand bioactivity prediction☆57Updated 9 months ago
- Thompson Sampling☆66Updated this week
- graph generative model for molecule☆39Updated 5 years ago
- ☆96Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- ☆79Updated 8 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆42Updated last month
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Community-Maintained Version of mordred☆68Updated this week
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 6 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Converts clipboard content to smiles and much more☆60Updated 11 months ago
- ☆73Updated last year
- Code for training machine learning model for reaction condition prediction☆41Updated 5 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated last month
- BitBIRCH clustering algorithm☆70Updated last month