frog2000 / Spacial-ScoreLinks
A Comprehensive Topological Complexity Indicator for Small Molecules
☆17Updated 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 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Machine Learning model for molecular micro-pKa prediction☆44Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆57Updated this week
- ☆24Updated last week
- Open-source tool for synthons-based library design.☆83Updated 10 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.☆57Updated 7 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 11 months ago
- ☆89Updated last year
- ☆35Updated last year
- Thompson Sampling☆78Updated 6 months ago
- An open library to work with pharmacophores.☆47Updated 2 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆75Updated 3 weeks ago
- LoQI: Low Energy QM Informed Conformer Generation☆41Updated last week
- BitBIRCH clustering algorithm☆114Updated 3 weeks ago
- ☆50Updated last month
- ☆77Updated 2 years ago
- ☆65Updated 4 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated last week
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- ☆32Updated last year
- The public versio☆67Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- ☆58Updated 4 months ago
- ☆47Updated 5 years ago
- Accurate prediction of protein pKa with representation learning☆45Updated 9 months ago