suneelbvs / rdkit_tutorialsLinks
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
☆33Updated 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:
- Computational Chemistry Workflows☆55Updated 3 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- ☆28Updated 2 years ago
- ☆76Updated 2 years ago
- ☆64Updated 4 years ago
- ☆34Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆63Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆34Updated 3 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 10 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Mordred port in cpp☆50Updated 6 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 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 5 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated last week
- Ligand bioactivity prediction☆58Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 2 weeks ago
- Creating machine learning algorithms from scratch☆18Updated 4 months ago
- ☆17Updated last year
- Machine learning accelerated docking screens☆57Updated 7 months ago
- ☆18Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- ☆46Updated 4 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 6 months ago
- Practical Cheminformatics Blog Posts☆66Updated this week
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Molecular Library Toolbox☆59Updated last week
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated this week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago