LiamWilbraham / pychemlp
Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties
☆9Updated 6 years ago
Alternatives and similar repositories for pychemlp:
Users that are interested in pychemlp are comparing it to the libraries listed below
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Updated 5 years ago
- Interactive plots with chemical structures☆16Updated 5 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆31Updated 4 months ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆11Updated 3 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆31Updated 6 years ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆20Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 6 years ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Updated 7 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Updated last year
- Scripts for running lsc model on other datasets☆13Updated 5 years ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆48Updated 7 years ago
- An introduction to machine learning for chemical property prediction☆19Updated 6 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆11Updated last year
- ☆19Updated 2 years ago
- ☆12Updated 6 years ago