osmoai / osmordredLinks
Mordred port in cpp
☆50Updated 4 months ago
Alternatives and similar repositories for osmordred
Users that are interested in osmordred are comparing it to the libraries listed below
Sorting:
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Machine Learning model for molecular micro-pKa prediction☆42Updated 9 months ago
- Thompson Sampling☆69Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- ☆34Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 8 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- ☆81Updated 10 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 4 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- ☆45Updated 4 years ago
- The official repository of Uni-pKa☆63Updated 3 months ago
- ☆64Updated 4 years ago
- BitBIRCH clustering algorithm☆89Updated last month
- ☆52Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 7 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- ☆34Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- Ligand bioactivity prediction☆58Updated 11 months ago
- ☆89Updated last year
- ☆29Updated 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.☆50Updated 3 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 8 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago