ljmartin Goto Github PK
Type: User
Twitter: lewischewis
Location: sydney
Type: User
Twitter: lewischewis
Location: sydney
aligning molecules
displaying molecule pictures in altair
Calculation of interatomic interactions in molecular structures
rationalising SAR trends using OpenForceField and OpenMM
fetch clinical trial data about CBD using API query
Python function that performs a balanced cut tree of a SciPy linkage matrix
my cv in markdown / pandoc
Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening
some molecule datasets for ml
exporting dataframes to svg w nice rendering
faster docking
docking visualization with py3dmol and streamlit
download active ligands associated with a protein target from ChEMBL using web services API
estimating enzyme inbhibition parameters using PyMC3
Scoring of shape and ESP similarity with RDKit
Comparing methods to calculate the standard error of the mean for stationary time series
THIS IS A FORK. an ultra-fast and accurate program for deterministic protein sidechain packing
Interactive, automated filtration of ranked predictions from docking or virtual screening
testing ability of different fingerprints to generalize to out-of-sample
Generalized serial simulated tempering - free energies along any collective variable in OpenMM
generalized serial tempering
Toy harmonic oscillator in python, demonstrating the effect of timestep and mass on the Hamiltonian
Interactive filtering of predicted ligands from virtual screening, using jupyter widgets
IPRA Table + Officer Names for Accountability. Work in Progress. Scraped data no longer current.
jaccard distances in c
Simple C++ geometry processing library.
Demonstrating a collective variable that defines bilayer diffusion by minimum distance to headgroup atoms
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.