hagax8 / ugtm
ugtm: a Python package for Generative Topographic Mapping
☆46Updated 3 years ago
Related projects: ⓘ
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 5 years ago
- ☆11Updated 5 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆33Updated 7 years ago
- A python module for generating interactive views of chemical spaces.☆75Updated last year
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 8 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆19Updated 7 years ago
- ☆30Updated 6 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆28Updated 5 years ago
- Code to accompany my blog post "Dissecting the Hype With Cheminformatics"☆11Updated 4 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆61Updated 4 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Updated 7 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆30Updated 5 years ago
- ☆16Updated 4 years ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆23Updated last year
- C++ Accelerated Python Diffusion Maps Library☆23Updated 6 years ago
- ☆45Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago
- Some ideas on methods for comparing classification models☆10Updated 4 years ago
- Computational Analysis of Novel Drug Opportunities☆35Updated last month
- Model Evaluation Toolkit☆25Updated 5 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 4 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 7 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆52Updated 2 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆71Updated 5 months ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆24Updated 3 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 2 years ago
- Locally-Scaled Diffusion Maps, DM-d-MD☆12Updated 8 years ago
- ☆10Updated last year
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆40Updated 6 years ago