shreesowndarya Goto Github PK
Name: Shree Sowndarya Santhanalakkshmi Vejaykummar
Type: User
Bio: Graduate Student at Colorado State University.
Location: Fort Collins, Colorado
Name: Shree Sowndarya Santhanalakkshmi Vejaykummar
Type: User
Bio: Graduate Student at Colorado State University.
Location: Fort Collins, Colorado
Repository to host binary data files for alfabet models
Open source code for AlphaFold.
Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminations, 3) generation of xTB, DFT and RDKit descriptors in json and csv files, 4) and other useful workflows!
utilities for calculating bond dissociation energies
GNN models and Datasets for Halogen BDEs
CAlculation of NMR using Deep LEarning
Class notes, homework assignments and information for CHEM 571A Quantum Chemistry
A database of compounds and their regioselective products
DBcg: Conformer generator (.com files for Gaussian) starting from smiles or sdf databases. Also, the code reoptimizes output files with imaginary frequencies and failed optimization jobs.
Graph convolution with tf.keras
Materials for tutorial at HRC Conference
Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
Identifying opportunities for late-stage C-H alkylation with in silico reaction screening and high-throughput experimentation
Keras layers for end-to-end learning on molecular structure.
Summer Programming projects
Quick Reaction Coordinate using Python
A reinforcement learning library for material and molecule optimization
A collection of submission scripts and other automation tools for use on the Summit HPC cluster by members of the Paton group
Code for building a graph neural network to predict atom spin
All course materials for the Zero to Mastery Deep Learning with TensorFlow course.
TMCS 2019 software training course
Cheminformatics Meeting Travis Set Up
Python API for the extended tight binding program package
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.