greglandrum

Pinned Repositories

AIDD_RDKit_Tutorial_2021
Materials from the Intro to the RDKit tutorial at AIDD 2021
Language:Jupyter Notebook19 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:HTML9 5 02
rdkit-blog
RDKit blog
Language:Jupyter Notebook7 3 302
rdkit-blog-fastpages
Language:Jupyter Notebook19 4 97
rdkit-minimallib-build
6 4 10
rdkit_blog
RDKit related blog posts, notebooks, and data.
Language:Jupyter Notebook130 17 1242
RSC_OpenScience_Standardization_202104
Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
Language:Jupyter Notebook47 4 09
yaehmop
Yet Another extended Hueckel Molecular Orbital Package
Language:C21 8 616

greglandrum's Repositories

greglandrum/rdkit_blog
RDKit related blog posts, notebooks, and data.
Language:Jupyter Notebook130 17 1242
greglandrum/yaehmop
Yet Another extended Hueckel Molecular Orbital Package
Language:C21 8 616
greglandrum/aisem23
Repository for the SCS Spring School on Digital Chemistry
Language:Jupyter Notebook20 4 15
greglandrum/AIDD_RDKit_Tutorial_2021
Materials from the Intro to the RDKit tutorial at AIDD 2021
Language:Jupyter Notebook19 4 06
greglandrum/rdkit-blog-fastpages
Language:Jupyter Notebook19 4 97
greglandrum/rdkit
The official sources for the RDKit library
Language:HTML9 5 02
greglandrum/rdkit-blog
RDKit blog
Language:Jupyter Notebook7 3 302
greglandrum/rdkit-minimallib-build
6 4 10
greglandrum/intake-rdkit
RDKit-based chemistry support for intake
Language:Python3 3 02
greglandrum/pubchem_shape
Language:C++2 1 00
greglandrum/TeachOpenCADD
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Language:Jupyter Notebook2 3 01
greglandrum/AICHEM_2024
material for AICHEM/AIDD 2024
Language:Jupyter Notebook1 2 0
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 02
greglandrum/UGM_2023
Materials from the 2023 RDKit UGM
1 1 0
greglandrum/AutomatedSeriesClassification
Language:Jupyter Notebook2 0
greglandrum/ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
greglandrum/conda-forge-admin-requests
Language:Python0 0
greglandrum/coordgenlibs
Schrodinger-developed 2D Coordinate Generation
Language:C++3 0
greglandrum/customETKDG
Language:Python2 0
greglandrum/gps_scrape
Various small tools for dealing with our gpx files
Language:Python3 0
greglandrum/lightweight-registration
Language:Jupyter Notebook0 0
greglandrum/maeparser
maestro file parser
Language:C++3 0
greglandrum/pubchem-align3d
This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring. Included is a sample RDKit application whereby any two SDF-format chemicals are read in and aligned.
greglandrum/rdk_smiles_view
Electron app for viewing molecules
Language:HTML3 0
greglandrum/rdkit-feedstock
A conda-smithy repository for rdkit.
Language:Batchfile3 0
greglandrum/rdkit-scripts
scripts I use for rdkit maintenance
Language:Python2 0
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
Language:Python2 0