renzph / generative-models-for-moleculesLinks
Overview of published generative models that produce molecules
☆15Updated 6 years ago
Alternatives and similar repositories for generative-models-for-molecules
Users that are interested in generative-models-for-molecules are comparing it to the libraries listed below
Sorting:
- Platforms to predict reactivity for substitution reactions.☆21Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆21Updated 6 months ago
- ☆21Updated 2 years ago
- ☆49Updated 5 years ago
- ☆17Updated 4 years ago
- ☆27Updated 4 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 8 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 9 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 4 years ago
- ☆26Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- Yet another ML method comparison☆16Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago
- Generative models of chemical data for PaccMann^RL☆13Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Updated 3 weeks ago
- This repo contains the codes to run solvation free energy prediction.☆12Updated 3 years ago
- ☆66Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago