gadsbyfly / PyBioMed
machine learning, molecular descriptor
☆112Updated last year
Alternatives and similar repositories for PyBioMed:
Users that are interested in PyBioMed are comparing it to the libraries listed below
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆102Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆140Updated 8 months ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆160Updated last year
- Speed virtual screening by 50X☆93Updated 2 years ago
- ☆124Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆177Updated 3 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆142Updated 8 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- ChEMBL database structure pipelines☆198Updated 6 months ago
- active learning for accelerated high-throughput virtual screening☆176Updated 9 months ago
- ☆162Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆230Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆79Updated 4 years ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆137Updated 5 months ago
- 3D pharmacophore signatures and fingerprints☆102Updated 2 months ago
- Accurately speed up AutoDock Vina☆144Updated last year
- Official repository for the Deep Docking protocol☆117Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆251Updated 5 months ago
- Python for chemoinformatics☆110Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆223Updated 2 months ago
- Molecule Validation and Standardization☆170Updated 4 years ago
- ☆117Updated 6 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆183Updated last year
- a novel DTA predition method using graph neural network☆73Updated last year