Laboratoire-de-Chemoinformatique / Synt-OnLinks
Open-source tool for synthons-based library design.
☆81Updated 7 months ago
Alternatives and similar repositories for Synt-On
Users that are interested in Synt-On are comparing it to the libraries listed below
Sorting:
- ☆76Updated 2 years ago
- Thompson Sampling☆74Updated 3 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆84Updated last year
- Kinase-focused fragment library☆65Updated last month
- ☆46Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- ☆56Updated 2 years ago
- ☆34Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- Mordred port in cpp☆50Updated 5 months ago
- ☆64Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆91Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 3 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆41Updated last week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- pythonic interface to virtual screening software☆89Updated 2 years ago
- ☆55Updated 6 months ago
- Ligand bioactivity prediction☆58Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆62Updated last week