suneelbvs / rdkit_tutorialsLinks
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
☆32Updated 2 years ago
Alternatives and similar repositories for rdkit_tutorials
Users that are interested in rdkit_tutorials are comparing it to the libraries listed below
Sorting:
- ☆64Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Mordred port in cpp☆49Updated 5 months ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆28Updated 2 years ago
- ☆34Updated last year
- ☆76Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- Ligand bioactivity prediction☆58Updated last year
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- K-means clustering☆22Updated 3 years ago
- Kinase-focused fragment library☆65Updated 3 weeks ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ai_in_chemistry_workshop☆77Updated 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 5 months ago
- ☆91Updated 3 years ago
- Thompson Sampling☆71Updated 3 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Creating machine learning algorithms from scratch☆18Updated 3 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- rdkit scripts making life easier☆70Updated 4 months ago
- ☆34Updated 3 years ago
- ☆27Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 8 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- Practical Cheminformatics Blog Posts☆66Updated 2 weeks ago