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DeepPurpose Public
Forked from kexinhuang12345/DeepPurposeA Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedSep 30, 2023 -
hodgelaplacians Public
Forked from tsitsvero/hodgelaplaciansHodge/Bochner Laplacians of simplicial complexes, their spectra, higher-order diffusion and random walks
Python MIT License UpdatedAug 17, 2023 -
ProLIF-fingerprint Public
Forked from chemosim-lab/ProLIFInteraction Fingerprints for protein-ligand complexes and more
Python Apache License 2.0 UpdatedAug 13, 2023 -
biobb_wf_protein-complex_md_setup Public
Forked from bioexcel/biobb_wf_protein-complex_md_setupThis tutorial aims to illustrate the process of setting up a simulation system containing a protein in complex with a ligand, step by step, using the BioExcel Building Blocks library (biobb).
HTML Apache License 2.0 UpdatedJul 25, 2023 -
Machine-Learning-Pathway Public
Forked from ayyucedemirbas/Machine-Learning-PathwayGNU General Public License v3.0 UpdatedJul 24, 2023 -
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2023_pdbe-api-training Public
Forked from PDBeurope/pdbe-api-trainingInteractive Python notebooks for PDBe API training
Jupyter Notebook Other UpdatedJun 13, 2023 -
dgl-lifesci Public
Forked from awslabs/dgl-lifesciPython package for graph neural networks in chemistry and biology
Python Apache License 2.0 UpdatedJun 12, 2023 -
Protein-Ligand-Interaction-Graphs Public
Forked from MarcMoesser/Protein-Ligand-Interaction-GraphsJupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedJun 10, 2023 -
GNN_DOVE Public
Forked from kiharalab/GNN_DOVECode for "Protein Docking Model Evaluation by Graph Neural Networks"
Python GNU General Public License v3.0 UpdatedMay 12, 2023 -
deepchem Public
Forked from ncfrey/deepchemDemocratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Python MIT License UpdatedMay 2, 2023 -
DLSCORE Public
Forked from sirimullalab/DLSCOREDLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
Python MIT License UpdatedMar 24, 2023 -
Tiered Tensor Transform (3T) multi-scale protein-ligand complex pocket structure generation & drug screening
Jupyter Notebook MIT License UpdatedMar 14, 2023 -
GraphscoreDTA Public
Forked from CSUBioGroup/GraphscoreDTAA novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity
Python GNU General Public License v3.0 UpdatedFeb 23, 2023 -
DataScience.jl Public
Forked from JuliaAcademy/DataScienceData Science in Julia course for JuliaAcademy.com, taught by Huda Nassar
Jupyter Notebook MIT License UpdatedFeb 20, 2023 -
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Dowker-Complex-Based-ML Public
Forked from LiuXiangMath/Dowker-Complex-Based-MLPython Apache License 2.0 UpdatedDec 12, 2022 -
DirectedAcyclicGraphs.jl Public
Forked from Tractables/DirectedAcyclicGraphs.jlInfrastructure for Directed Acyclic Graphs in Julia
Julia Apache License 2.0 UpdatedNov 18, 2022 -
Jupyter_Dock Public
Forked from AngelRuizMoreno/Jupyter_DockJupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Jupyter Notebook MIT License UpdatedMay 23, 2022 -
Docking Public
Forked from quantaosun/notebookMy first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock, MD with Charmm GUI and QSAR etc, never expect the format is…
Jupyter Notebook MIT License UpdatedMay 7, 2022 -
Binding-Free-Energy-Prediction-PDBBIND_REFINED_Dataset Public
Forked from saharctech/Binding-Free-Energy-Prediction-PDBBIND_REFINED_DatasetBinding Free Energy Prediction of Protein Ligand complex - PDBBIND refined dataset
Jupyter Notebook UpdatedMay 1, 2022 -
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finBERT Public
Forked from ProsusAI/finBERTFinancial Sentiment Analysis with BERT
Jupyter Notebook Apache License 2.0 UpdatedJan 13, 2022 -
RegressorMetricGraphPlot Public
Forked from ajayarunachalam/RegressorMetricGraphPlotPython package to simplify plotting of common evaluation metrics for regression models. Metrics included are pearson correlation coefficient (r), coefficient of determination (r-squared), mean squa…
Jupyter Notebook MIT License UpdatedNov 16, 2021 -
handson-ml2 Public
Forked from ageron/handson-ml2A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
Jupyter Notebook Apache License 2.0 UpdatedAug 19, 2021 -
SMPLIP-Score-P-L-Binding-Affinity Public
Forked from college-of-pharmacy-gachon-university/SMPLIP-ScorePrediction of Absolute Ligand-Protein Binding Affinity
Jupyter Notebook UpdatedJun 2, 2021 -
XGBScore Public
Forked from miles-mcgibbon/XGBScoreSenior Honours Dissertation Project - Code for XGBoost protein-ligand binding scoring function for structure-based virtual screening
Python UpdatedMay 17, 2021 -
METADATA.jl Public
Forked from JuliaLang/METADATA.jlMetadata for registered Julia packages up to Julia v0.6. No longer maintained. Please see https://github.com/JuliaRegistries/General instead.
Julia UpdatedMar 12, 2021 -
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