volkamerlab / ai_in_chemistry_workshopLinks
ai_in_chemistry_workshop
☆78Updated last year
Alternatives and similar repositories for ai_in_chemistry_workshop
Users that are interested in ai_in_chemistry_workshop are comparing it to the libraries listed below
Sorting:
- Creating machine learning algorithms from scratch☆18Updated 8 months ago
- Implementations of different GNNs from scratch for chemists☆159Updated this week
- A python package for chemical space visualization.☆150Updated last year
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆157Updated 3 months ago
- ☆91Updated last year
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- rdkit scripts making life easier☆76Updated last week
- Thompson Sampling☆78Updated 7 months ago
- Practical Cheminformatics Blog Posts☆67Updated 3 weeks ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated last month
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- ☆91Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Machine learning accelerated docking screens☆67Updated 11 months ago
- Community-Maintained Version of mordred☆91Updated last week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- RDKit related blog posts, notebooks, and data.☆151Updated last week
- ☆77Updated 2 years ago
- Compilation of chemoinformatics and machine learning techniques☆61Updated 5 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆197Updated last month
- An example Jupyter Notebook for calculating partial charges using Psi4☆12Updated 4 years ago
- The Chemical Data Processing Toolkit☆106Updated last week
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆35Updated 2 months ago
- Mordred port in cpp☆50Updated 10 months ago