Pinned Repositories
AIDD_RDKit_Tutorial_2021
Materials from the Intro to the RDKit tutorial at AIDD 2021
aisem23
Repository for the SCS Spring School on Digital Chemistry
rdkit
The official sources for the RDKit library
rdkit-blog-fastpages
rdkit-minimallib-build
rdkit_blog
RDKit related blog posts, notebooks, and data.
RSC_OpenScience_Standardization_202104
Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
yaehmop
Yet Another extended Hueckel Molecular Orbital Package
greglandrum's Repositories
greglandrum/presentations
greglandrum/pypharma_2019
notebooks and data for my presentation at PyPharma2019
greglandrum/RDKit_Paper
A short publication describing the RDKit
greglandrum/rdkit-tutorials
Tutorials to learn how to work with the RDKit
greglandrum/chembl_clippy
A cross-platform chemical structure rendering desktop app.
greglandrum/chemicalite
A cheminformatic SQLite database extension.
greglandrum/chem-search
greglandrum/chembl_beaker
RDKit and OSRA in the Bottle on Tornado
greglandrum/conda-rdkit
Conda build recipe for the rdkit
greglandrum/conda_build_problems
greglandrum/FPSim2
Simple package for fast molecular similarity searches
greglandrum/gpusimilarity
A basic Cuda/Thrust implementation of fingerprint similarity searching
greglandrum/intake
Intake is a lightweight package for finding, investigating, loading and disseminating data.
greglandrum/knimepy
greglandrum/libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
greglandrum/mlddec
greglandrum/molecular_interchange
greglandrum/org.rdkit.lucene
Lucene Chemical Index based on RDKit functionality.
greglandrum/OSMSeries4Paper1
Working Repository of Files Related to Open Source Malaria Series 4, Paper 1
greglandrum/oss-fuzz
OSS-Fuzz - continuous fuzzing of open source software.
greglandrum/RDKitjs
JS wrappers around parts of the RDKit
greglandrum/RDKitSV
A simple program for viewing 2D pictures of chemical structures and matching SMARTS patterns against them.
greglandrum/RingDecomposerLib
Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)
greglandrum/shape-it-ob3
greglandrum/small_AP_python_example
simple example scripts for using python in KNIME Analytics platform
greglandrum/sphinx_bug
greglandrum/struchk-testing
greglandrum/substrate-scope-plot
greglandrum/Swisstopo-WGS84-LV03
Scripts Swisstopo GPS WGS84 <-> LV03 (CH1903)
greglandrum/webhook_testing