amarsh1

amarsh1's Stars

• whoiskatrin/chart-gpt

  AI tool to build charts based on text input

  Language:TypeScript3.6k3343338

• burghoff/Scientific-Inkscape

  Scientific Inkscape: Inkscape extensions for figure resizing and editing

  Language:Python53781820

• RosettaCommons/PyRosetta.notebooks

  Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

  Language:Jupyter Notebook49432933151

• mordred-descriptor/mordred

  a molecular descriptor calculator

  Language:Python370208597

• scanberg/viamd

  Visual Interactive Analysis of Molecular Dynamics

  Language:C++275116328

• benb111/awesome-small-molecule-ml

  A curated list of resources for machine learning for small-molecule drug discovery

  20116029

• laiso/site2pdf

  Generate comprehensive PDFs of entire websites, ideal for RAG.

  Language:TypeScript176148

• RosettaCommons/rosetta

  The Rosetta Bio-macromolecule modeling package.

  Language:C++1711992667

• MorganCThomas/MolScore

  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

  Language:Python15121324

• phac-nml/staramr

  Scans genome contigs against the ResFinder, PlasmidFinder, and PointFinder databases.

  Language:Python117712226

• MolecularAI/QSARtuna

  QSARtuna: QSAR model building with the optuna framework

  Language:Jupyter Notebook10251916

• devalab/DeepPocket

  Ligand Binding Site detection using Deep Learning

  Language:Python9133326

• ncbi/SSDraw

  Language:Jupyter Notebook794510

• AstraZeneca/jazzy

  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

  Language:Python782186

• molinfo-vienna/CDPKit

  The Chemical Data Processing Toolkit

  Language:C++7542110

• IUPAC-InChI/InChI

  Main InChI repository

  Language:C699539

• wolberlab/pyrod

  PyRod - Tracing water molecules in molecular dynamics simulations

  Language:Python462137

• learningmatter-mit/PatentChem

  Downloads USPTO patents and finds molecules related to keyword queries

  Language:Python45714

• ccsb-scripps/ADCP

  AutoDock CrankPep for peptide and disordered protein docking

  Language:C41788

• schlessinger-lab/pyvol

  volume calculation and segmentation

  Language:Python2621513

• NIEHS/ToxicR

  Language:C++22307

• azevedolab/sandres

  SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source computational environment for the development of machine-learning models for the prediction of ligand-binding affinity. We developed SAnDReS using Python programming language, and SciPy, NumPy, scikit-learn, and Matplotlib libraries as a computational

  Language:Python19408

• phi-grib/PaDEL-descriptor-ws

  PaDEL ws descriptors engine

  Language:Shell12436

• AstraZeneca/hsqc_structure_elucidation

  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on HSQC simulations

  Language:Jupyter Notebook11100

• HoldenLab/LifeHack

  Open source SMLM microscope designs

  Language:C++112130

• molecularinformatics/PretrainedAL-VS

  Language:Python70

• jensengroup/pKalculator

  Language:Python4102

• NIEHS/Chemical-grouping-workflow

  4001

• NIEHS/intro-to-cytoscape

  Data Carpentry styled lesson for Introduction to Cytoscape using Jekyll

  Language:HTML130

• talagayev/openmmdlanalysis

  Language:Python1101