frog2000 / Spacial-ScoreLinks
A Comprehensive Topological Complexity Indicator for Small Molecules
☆18Updated last year
Alternatives and similar repositories for Spacial-Score
Users that are interested in Spacial-Score are comparing it to the libraries listed below
Sorting:
- Mordred port in cpp☆50Updated 10 months ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- ☆52Updated 3 months ago
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated 3 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 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.☆58Updated 3 weeks ago
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- ☆47Updated 5 years ago
- ☆77Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- ☆35Updated last year
- Thompson Sampling☆78Updated 8 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- The official repository of Uni-pKa☆89Updated 9 months ago
- ☆55Updated last month
- Molecular Library Toolbox☆62Updated 3 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- LoQI: Low Energy QM Informed Conformer Generation☆47Updated 2 months ago
- The public versio☆76Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆66Updated 4 years ago
- ☆34Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 7 months ago