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Search results for jupyter notebook cheminformatics
cheminformatics
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jupyter-notebook
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35 search results found
Tdc
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889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Release
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232
Deep Reinforcement Learning for de-novo Drug Design
Jupyter_dock
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215
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Mols2grid
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195
Interactive molecule viewer for 2D structures
Smiles Transformer
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154
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Py4chemoinformatics
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147
Python for chemoinformatics
Cheminformatics
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114
Facilitates searching, screening, and organizing large chemical databases
Intro_pharma_ai
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101
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
Lstm_chem
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91
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Bofire
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91
Experimental design and (multi-objective) bayesian optimization.
Reinventcommunity
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75
Drugex
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74
De Novo Drug Design with RNNs and Transformers
Chemplot
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70
A python package for chemical space visualization.
Chembl Downloader
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55
Write reproducible code for getting and processing ChEMBL
Py4chemoinformatics
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53
Python for chemoinformatics
Smiles X
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38
Autonomous characterization of molecular compounds from small datasets without descriptors
Workshop
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35
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Maxsmi
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23
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
Pyada
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20
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Mocca
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19
Open-source Python project to analyze HPLC–DAD raw data.
Cmiles
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17
Generate canonical molecule identifiers for quantum chemistry database
Openpom
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15
Replication of the Principal Odor Map paper by Brian K. Lee et al. (2023).
Qsprpred
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14
A tool for creating Quantitative Structure Property Relationship (QSPR) models.
Labodock
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13
LABODOCK: A Colab-Based Molecular Docking Tools
Molpher Lib
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12
C++/Python Library for Systematic Chemical Space Exploration
Ai4pfas
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10
Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"
Pysmash
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10
Smash molecule and obtain significant fragments
Uvvisml
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10
Predict optical properties of molecules with machine learning.
Deep Purpose Tutorial
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9
Repository for the HackBio'2021 Internship for Team Drug-Development-A
Ifg
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7
A python package which extracts functional group data from SMILES codes
Reac Space Exp
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7
A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.
Spectrafp
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7
A package to perform fingerprints from spectroscopy datas.
Fragment Hit Follow Up Chemistry
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7
A collection of notebooks and scripts for the prediction of follow-up compounds in
Polymer Graph Similarity
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6
Quantifying Pairwise Chemical Similarity for Polymers
Gson Cheminformatics
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6
Repository for notebooks shared with students during the lessons of graduate school Orléans numeric cheminformatics.
Projectraccoon
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5
Automated construction of atomistic and coarse-grained models in the PDB format for polymer peptide conjugates.
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