gadsbyfly / PyBioMedLinks
machine learning, molecular descriptor
☆119Updated 2 years ago
Alternatives and similar repositories for PyBioMed
Users that are interested in PyBioMed are comparing it to the libraries listed below
Sorting:
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆143Updated 2 months ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Updated 4 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 3 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- Speed virtual screening by 50X☆97Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Updated 2 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆151Updated last year
- ☆134Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆188Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆127Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated last month
- DeepSMILES - A variant of SMILES for use in machine-learning☆142Updated 4 years ago
- ☆134Updated 7 years ago
- Computes a molecular graph for protein structures.☆58Updated last week
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- 3D molecular fingerprints☆140Updated 10 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Updated 3 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- ☆172Updated 3 years ago
- DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images☆114Updated last year
- The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in …☆143Updated last week
- ☆137Updated 6 months ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆65Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆272Updated last year
- Official repository for the Deep Docking protocol☆124Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year