mayrf / pkasolver
toolkit for prediction pKa values of small molecules via graph convolutional networks
☆55Updated 2 years ago
Alternatives and similar repositories for pkasolver:
Users that are interested in pkasolver are comparing it to the libraries listed below
- ☆73Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆23Updated 11 months ago
- Thompson Sampling☆60Updated last month
- The graph-convolutional neural network for pka prediction☆73Updated last year
- BitBIRCH clustering algorithm☆41Updated 2 weeks ago
- Materials from the 2022 UGM☆44Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆48Updated 4 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Open-source tool for synthons-based library design.☆73Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year
- ☆86Updated last year
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆48Updated last month
- ☆79Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆50Updated 2 weeks ago
- ☆56Updated last year
- ☆33Updated 11 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 9 months ago
- Kinase-focused fragment library☆64Updated 2 weeks ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 9 months ago
- Visualize atom and non-atom attributions and SMILES strings☆46Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆57Updated last year
- An open library to work with pharmacophores.☆44Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 4 months ago
- ☆44Updated 4 years ago
- ☆21Updated last year