greglandrum

Pinned Repositories

AIDD_RDKit_Tutorial_2021
Materials from the Intro to the RDKit tutorial at AIDD 2021
Language:Jupyter Notebook17 4 06
aisem23
Repository for the SCS Spring School on Digital Chemistry
Language:Jupyter Notebook20 4 15
rdkit
The official sources for the RDKit library
Language:HTML8 5 03
rdkit-blog-fastpages
Language:Jupyter Notebook19 4 97
rdkit-minimallib-build
6 3 10
rdkit_blog
RDKit related blog posts, notebooks, and data.
Language:Jupyter Notebook112 17 1243
RSC_OpenScience_Standardization_202104
Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
Language:Jupyter Notebook43 3 08
yaehmop
Yet Another extended Hueckel Molecular Orbital Package
Language:C18 8 615

greglandrum's Repositories

greglandrum/rdkit_blog
RDKit related blog posts, notebooks, and data.
Language:Jupyter Notebook112 17 1243
greglandrum/aisem23
Repository for the SCS Spring School on Digital Chemistry
Language:Jupyter Notebook20 4 15
greglandrum/rdkit-blog-fastpages
Language:Jupyter Notebook19 4 97
greglandrum/yaehmop
Yet Another extended Hueckel Molecular Orbital Package
Language:C18 8 615
greglandrum/AIDD_RDKit_Tutorial_2021
Materials from the Intro to the RDKit tutorial at AIDD 2021
Language:Jupyter Notebook17 4 06
greglandrum/rdkit
The official sources for the RDKit library
Language:HTML8 5 03
greglandrum/rdkit-minimallib-build
6 3 10
greglandrum/rdkit-blog
RDKit blog
Language:Jupyter Notebook5 3 261
greglandrum/intake-rdkit
RDKit-based chemistry support for intake
Language:Python2 2 01
greglandrum/TeachOpenCADD
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Language:Jupyter Notebook2 3 01
greglandrum/benchmarking_platform
Language:Python1 3 01
greglandrum/GHOST
Language:Jupyter Notebook1 2 0
greglandrum/python_knime_nodes
temporary, for testing and development
Language:Python1 2 01
greglandrum/rdkit-lambdas
Language:Python1
greglandrum/UGM_2023
Materials from the 2023 RDKit UGM
1 1 0
greglandrum/AICHEM_2024
material for AICHEM/AIDD 2024
Language:Jupyter Notebook
greglandrum/AutomatedSeriesClassification
Language:Jupyter Notebook1 0
greglandrum/ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
greglandrum/coordgenlibs
Schrodinger-developed 2D Coordinate Generation
Language:C++2 0
greglandrum/customETKDG
greglandrum/gps_scrape
Various small tools for dealing with our gpx files
Language:Python3 0
greglandrum/lightweight-registration
greglandrum/maeparser
maestro file parser
Language:C++1 0
greglandrum/mdfptools
Language:Jupyter Notebook1 0
greglandrum/rdk_smiles_view
Electron app for viewing molecules
Language:HTML2 0
greglandrum/rdkit-feedstock
A conda-smithy repository for rdkit.
Language:Batchfile2 0
greglandrum/rdkit-renderer
Language:Python2 0
greglandrum/rdkit-scripts
scripts I use for rdkit maintenance
Language:Python
greglandrum/shape-it
Updated version of Silicos-it's shape-based alignment tool
Language:C++2 0
greglandrum/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks