suneelbvs / rdkit_tutorialsLinks
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
☆30Updated 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:
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆75Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- ai_in_chemistry_workshop☆77Updated 9 months ago
- Open-source tool for synthons-based library design.☆79Updated 5 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Creating machine learning algorithms from scratch☆18Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- Kinase-focused fragment library☆65Updated this week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Mordred port in cpp☆49Updated 3 months ago
- Thompson Sampling☆69Updated last month
- ☆34Updated last year
- Ligand bioactivity prediction☆58Updated 11 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Practical Cheminformatics Blog Posts☆61Updated 2 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆88Updated 3 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
- ☆65Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated last year
- ☆28Updated 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 2 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated 2 weeks ago
- ☆28Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆46Updated 4 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year