Laboratoire-de-Chemoinformatique / Synt-OnLinks
Open-source tool for synthons-based library design.
☆81Updated 6 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:
- Thompson Sampling☆71Updated 2 months ago
- ☆76Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆46Updated 4 years ago
- ☆64Updated 4 years ago
- ☆81Updated 11 months ago
- ☆55Updated 5 months ago
- Mordred port in cpp☆49Updated 5 months ago
- Kinase-focused fragment library☆65Updated 3 weeks ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- The graph-convolutional neural network for pka prediction☆81Updated last year
- ☆34Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- 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
- 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
- rdkit scripts making life easier☆70Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Ligand bioactivity prediction☆58Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 8 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆92Updated 5 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆63Updated 2 years ago