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Search results for atom editor chemistry
atom-editor
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chemistry
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Rxnmapper
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215
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe
Chemfiles
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150
Library for reading and writing chemistry files
Pdb2pqr
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99
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
Atomium
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92
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
Openchemlib
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66
Open source Java-based chemistry library
Xyz2graph
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58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Heisenberg
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48
Chemical Structure Builder with Swift & iOS ⚛️🧪
Atom Pwa
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42
Learn the basics of chemistry doing the tests and using the periodic table
Aimnet
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31
Atoms In Molecules Neural Network Potential
Gochem
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25
A library for computational Chemistry in the Go programming language
Chem.cr
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22
Library for dealing with computational chemistry files
Squirm3
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12
Artificial chemistry
Atomsgame
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11
🎮 Atom's Game was developed using Javascript and HTML5 to help children and teenagers to learn elements of the periodic table
Introqchem
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8
Quantum Chemistry
Oset
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7
A chemical Organic Synthesis Exploration Tool
Moleculeviewer
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6
A package for visualizing molecules.
Squirm3artificialchemistry
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6
Artificial Chemistry Examples based on Tim Hutton's work
Made.js
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6
Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.
Structureanalyzer
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6
A program analyzing 3D protein structures from PDB to generate 2D binding motifs
Gchemol
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5
Graph based CHEMical Object Library (legacy)
Hirshfeld
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5
Calculate Hirshfeld Charge (Quantum Chemistry)
Chemistry_rails
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5
A gem for validating chemical formula and calculating analysis
Elemental Attack
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5
Learn about atoms with this JavaScript/HTML5 Canvas game.
Scf_szabo
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5
This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I have included a built executable "scf_basic_version_1_0" and an output file called "out" which lists the results. Run the command "make" to build this. Note that this software is not designed to be either efficient in terms of performance or in terms of coding. It is designed as a bit of fun to convert the original Fortran IV code into
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