Knowledge-guided-Pre-training-of-Graph-Transformer-
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Updated
Jun 5, 2024 - Python
Knowledge-guided-Pre-training-of-Graph-Transformer-
Plausibility checks for generated molecule poses.
Drug target discovery using LLM and Knowledge graphs
Molecular Processing Made Easy.
MolDrug is a python package for drug-oriented optimization on the chemical space
Interaction Fingerprints for protein-ligand complexes and more
Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
Utility library to query functional group properties in molecules.
👨🔬 A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
polyGNN is a Python library to automate ML model training for polymer informatics.
A Comprehensive Tool for Drug Property and Likeness Prediction.
Read the full contents of CTAB .rdf files in python. Captures RXN and MOL record using RDKit and reads additional data fields (including solvents/catalysts/agents).
Very incomplete right now, pretrained ARGVAET system for generating, classifying, and predicting the properties of molecules. I couldn't upload the dataset or checkpoints due to size constraints.
add-on to plotly which show molecule images on mouseover!
Visualize various molecule projections using Python 🎨
Quantum Computing and Machine Learning for Drug Design and Proteins Engineering
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