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Search results for fragment molecule
fragment
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molecule
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7 search results found
Crem
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152
CReM: chemically reasonable mutations framework
Scaffoldgraph
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148
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Auto_martini
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50
Automatic MARTINI parametrization of small organic molecules
Fragment Based Dgm
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46
Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
Hotspots
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27
A knowledge-based method for determining small molecule binding "hotspots".
Fragmentation_algorithm_paper
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20
Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
Fragit Main
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20
FragIt main repository
Strainviz
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16
Strain Visualization for Inherently Strained Organic Molecules
Singlecellmultiomics
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15
Tools which deal with multiple single cell measurements
Molecules
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12
Common molecule fragments for visualization in Avogadro
Pysmash
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10
Smash molecule and obtain significant fragments
Graph Based Molecular Synthesis
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7
Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.
Atom_mapper
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6
Atom order in one molecule is made to match that in another
Pycfmid
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5
This package is a python warpper for CFM-ID
Dsr
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5
Refinement of disordered structures with SHELXL
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