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Search results for jupyter notebook molecule
jupyter-notebook
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molecule
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55 search results found
Tdc
⭐
889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Megnet
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444
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Drkg
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372
A knowledge graph and a set of tools for drug repurposing
Datacollect
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198
A collection of tools to collect and download various data.
Espsim
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160
Scoring of shape and ESP similarity with RDKit
Crem
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152
CReM: chemically reasonable mutations framework
Stoned Selfies
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99
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
Gcnn_keras
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94
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
Organic
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89
Code repo for optimizing distributions of molecules.
Molecule_generator
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70
Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
2019 Ncov
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68
Efforts towards proposing a potentially highly active molecule against a target protein of the 2019 Novel Coronavirus
Xyz2graph
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58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Geom
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47
GEOM: Energy-annotated molecular conformations
Ligdream
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34
Novel molecules from a reference shape!
Scvi Reproducibility
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33
Reproducing the experiments of the paper "Deep generative modeling for single-cell transcriptomics"
Substrate Scope Plot
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29
Coarse Graining Auto Encoders
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21
Pyspectools
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20
Routines for rotational spectroscopy analysis written in Python 3
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Cmiles
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17
Generate canonical molecule identifiers for quantum chemistry database
Mol Cycle Gan
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17
Mol-CycleGAN - a generative model for molecular optimization
Ml In Chemistry 101
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17
The course materials for "Machine Learning in Chemistry 101"
Hfsolver
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16
Hartree Fock solver
Diffnet
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15
Rdmc
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15
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
Molecule_structure_generation
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15
Masserstein
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15
Tools for analysis of Mass Spectrometry data using the Wasserstein metric
Fretbursts
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14
Burst analysis software for smFRET. **Moved to OpenSMFS organization**
Askcos_synthesizability
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14
Retrosynthesis Prediction
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13
Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation
Apdft
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13
APDFT calculates quantumchemical results for many molecules at once.
Drugembedding
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12
Hierarchical Embedding for Drugs
Neutromeratio
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12
Tautomer ratios in solution
Moly
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12
Molecular Visualization powered by Plotly
Foodmine
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11
Molgrad
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11
Supporting code for doi 10.1021/acs.jcim.0c01344
Moleculargraph.jl_notebook
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11
Notebook tutorials for MolecularGraph.jl
Pysmash
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10
Smash molecule and obtain significant fragments
Qchem
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10
An exploration of the state of the art in the application of data science to quantum chemistry.
Dracon
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10
Cocktail Shaker
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10
A peptide string building for expanding chemical dataset combinations.
Chemfilesviewer.jl
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9
Julia library to visualize molecules and other chemical structures
Mgenerators Failure Modes
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9
Shows some of the ways molecule generation and optimization can go wrong
The Shape Of Chemical Functions
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9
Open Forcefield Data
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9
Datasets for open forcefield parameterization and development
Aims
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9
AIMS - Automated Immune Molecule Separator: An analysis pipeline for distinguishing distinct subsets of Ig and MHC molecules. See below site for documentation
Kmeans
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8
K-means clustering
Molreactgen
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8
Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implementation of OpenAI's GPT-2 transformer decoder model
Pymolsar
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8
A Python toolkit to compute molecular features and predict activities and properties of small molecules
Trident Chemwidgets
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7
Jupyter Widgets to interact with molecular datasets.
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.
Tramway
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7
TRamWAy
Vaemols
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7
Variational Autoencoder for Molecules
Mbtr
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6
A code for calculating MBTR molecule/crystal structure representation. (https://arxiv.org/abs/1704.06439)
Off Ffcompare
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6
Compare molecular structures after energy minimization in various force fields.
Isomers_generator
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5
Python code for generate all the possible molecules starting from a chemical formula
Lewisnet 2
⭐
5
A ConvNet for locating pictures of molecules in chemistry papers.
Rrna_nanoshape
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5
Code accompanying "Direct detection of RNA modifications and structure using single molecule nanopore sequencing"
Comet Pytorch
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5
COMET(Chemically Omnipotent Molecular Encoder from Transformer). Pre-trained GCN molecular encoder with atom-masking pre-training tasks
Molecular_synthesis_and_reconstruction
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5
Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
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