AstexUK / ESP_DNNLinks
A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
☆90Updated 2 years ago
Alternatives and similar repositories for ESP_DNN
Users that are interested in ESP_DNN are comparing it to the libraries listed below
Sorting:
- ☆76Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆128Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- LillyMol Public Code☆110Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆41Updated 2 weeks ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆146Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated last year
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- Thompson Sampling☆74Updated 3 months ago
- ☆84Updated last year
- Benchmark set for relative free energy calculations.☆112Updated last year
- The official repository of Uni-pKa☆66Updated 4 months ago
- Scoring of shape and ESP similarity with RDKit☆222Updated last week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆155Updated 2 weeks ago
- BitBIRCH clustering algorithm☆90Updated 2 weeks ago
- Kinase-focused fragment library☆65Updated last month
- ☆91Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- The public versio☆61Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆62Updated 2 weeks ago
- Force Fields☆64Updated 6 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated last week
- The Chemical Data Processing Toolkit☆97Updated this week