tsenapathi Goto Github PK
Name: Tharindu Senapathi
Type: User
Company: University of Sri Jayewardenepura
Location: Colombo, Sri Lanka
Name: Tharindu Senapathi
Type: User
Company: University of Sri Jayewardenepura
Location: Colombo, Sri Lanka
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
Scripts to interface TorchANI NNP with NAMD
Probabilistic programming with NumPy powered by JAX for autograd and JIT compilation to GPU/TPU/CPU.
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
OpenMM plugin to define forces with a TensorRT graph
OpenMM plugin to define forces with neural networks
OpenMM tutorial for the MSBS course
Example of the use of the single-decoupling method setup workflow
An open source Python framework for transition interface and path sampling calculations.
Optimization of binding affinities in chemical space for drug discovery
Schema for the Open Reaction Database
A conda-smithy repository for pdb2pqr.
Experiments with expanded ensembles to explore chemical space
Physical validation of molecular simulations
Python notebooks working though the physical_validation package
Containerised components for cheminformatics and computational chemistry
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
path of least action analysis on energy landscapes
Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
A conda-smithy repository for propka.
Full automation of relative protein-ligand binding free energy calculations in GROMACS
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Combining Psi4 and Numpy for education and development.
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24.
Analysis of non-covalent interactions in MD trajectories
How to analyze molecular dynamics data with PyEMMA
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.