czodrowskilab / Machine-learning-meets-pKaLinks
☆76Updated 2 years ago
Alternatives and similar repositories for Machine-learning-meets-pKa
Users that are interested in Machine-learning-meets-pKa are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆81Updated 8 months ago
- Kinase-focused fragment library☆65Updated last week
- The graph-convolutional neural network for pka prediction☆85Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- Thompson Sampling☆74Updated 4 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- ☆46Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆91Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆43Updated last month
- rdkit scripts making life easier☆70Updated 2 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆64Updated 4 years ago
- ☆56Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 5 months ago
- pythonic interface to virtual screening software☆89Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- ☆35Updated last year
- ☆67Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆85Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- The official repository of Uni-pKa☆69Updated 5 months ago