| added support for N, S, Si |
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almost 15 years ago
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| added function for XYZ file writing |
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almost 15 years ago
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| added connectivity perception, XYZ file writing, and MOL file connectivity writing features |
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almost 15 years ago
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| updated test for MM4 reading, MOL writing |
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almost 15 years ago
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| added MM4 reading and MOL writing capabilities |
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almost 15 years ago
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| switched to only one __init__ function for MolecularGeometry |
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over 15 years ago
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| extended time limit to 2 minutes for MM4 input files |
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about 16 years ago
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| fixed bug in MM4 file writing |
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about 16 years ago
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| in MM4 input files, print the full molecule name at the end of the first line |
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about 16 years ago
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| switched to clearer multiplicity by 8 check |
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over 16 years ago
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| bug fixes for MM4 file writing |
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over 16 years ago
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| MM4 file writing updates |
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over 16 years ago
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| more MM4 file writing updates |
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over 16 years ago
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| more mm4 file writing changes including one that I forgot to save |
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over 16 years ago
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| preliminary work on MM4 file writing (not finished yet) |
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over 16 years ago
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| fixed documentation error for atomicSymbolToNumber |
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over 16 years ago
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| Merge branch 'speedy2' of [email protected]:gmagoon/MoleCoor |
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over 16 years ago
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| a bunch of tests (now commented out) added |
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over 16 years ago
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| commented out scaling testing for getDistanceMappings |
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over 16 years ago
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| added testing for distance mapping scaling |
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over 16 years ago
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| restored scaling test |
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over 16 years ago
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| fixed bug causing number of atom mappings to be twice what it should be |
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over 16 years ago
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| fixed issue where atomMaps being returned were null |
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over 16 years ago
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| addressed erroneous True/False match results |
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over 16 years ago
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| refactored code; in principle, it should now scale like N^2 in best case scenario |
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over 16 years ago
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| commented out timing test |
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over 16 years ago
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| added a new heterogeneous linear test to avoid potential issues with large integers |
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over 16 years ago
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| added more timing studies with LongLinearChainConf |
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over 16 years ago
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| changed N in scaling test |
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over 16 years ago
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| added timing test to check scaling |
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over 16 years ago
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