tridentbio / trident-chemwidgets
Jupyter Widgets to interact with molecular datasets.
☆32Updated 2 years ago
Alternatives and similar repositories for trident-chemwidgets:
Users that are interested in trident-chemwidgets are comparing it to the libraries listed below
- Write reproducible code for getting and processing ChEMBL☆72Updated last year
- Simple package for fast molecular similarity searches☆122Updated 2 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆111Updated last year
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 4 years ago
- Materials from the 2022 UGM☆44Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆56Updated 2 years ago
- A Python library for structural cheminformatics☆93Updated 11 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆80Updated 2 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆39Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆71Updated 5 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Scoring of shape and ESP similarity with RDKit☆209Updated last year
- ☆91Updated 3 years ago
- Practical Cheminformatics Blog Posts☆57Updated this week
- MIL for ligand bioactivity prediction☆55Updated 6 months ago
- cime public repository☆33Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Molecular filtering for drug discovery.☆54Updated last month
- ☆50Updated 6 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 weeks ago
- ☆25Updated 3 years ago
- A graph-based workflow manager for computational chemistry pipelines☆45Updated 3 months ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆33Updated 3 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆59Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆183Updated 3 weeks ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- A validating SMILES parser, with support for incomplete SMILES☆26Updated last month
- ☆60Updated 7 months ago