{"push_id":776187910,"size":12,"distinct_size":12,"ref":"refs/heads/species_revamp","head":"1a56aebf724ddf4125317edd54c2c01e6f5f8214","before":"a42ce489af9aa54e1868afa70907cb868ab1cd9a","commits":[{"sha":"5a917cfa91a022ddce0dfcc25ed5a25173378b3f","author":{"email":"414eca01d6882c6a077ae8b858b5205a9eef0524@gmail.com","name":"Nick Vandewiele"},"message":"create hash and equality comparison methods for Species objects\n\nthe hash uses the fingerprints of the molecule objects\n\nthe equality operator uses the equality comparison of the molecule objects\n\na species A is equal to a species B if and only if the set of molecules\nrepresenting both species are equal.\n\na compare method allows for the comparison of a species to a 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Vandewiele"},"message":"create initialize method in Species\n\nthis method generates a label for the species, generates resonance isomers,\nand computes and caches molecular weight/formula.","distinct":true,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/commits/2f8f1c6be252155b08e556b234c03b308f92896e"},{"sha":"fa00d48a2c145824facc25d56c65734a295b4371","author":{"email":"414eca01d6882c6a077ae8b858b5205a9eef0524@gmail.com","name":"Nick Vandewiele"},"message":"specify that the species array is sorted by id\n\nthe rich comparator of species does not allow for comparison other\nthan == and !=","distinct":true,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/commits/fa00d48a2c145824facc25d56c65734a295b4371"},{"sha":"35ffb14d29eb39976be97d98b7011cac40716f14","author":{"email":"414eca01d6882c6a077ae8b858b5205a9eef0524@gmail.com","name":"Nick Vandewiele"},"message":"cache augmented inchi as Species 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instead","distinct":true,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/commits/b3af9bea4371df72a414bcc571dc9d5b47532730"},{"sha":"218341cd16d7d5abe22d82a2c3e5b84c754a299f","author":{"email":"414eca01d6882c6a077ae8b858b5205a9eef0524@gmail.com","name":"Nick Vandewiele"},"message":"remove generate label method call from initialize Species\n\nis quite expensive to call every time a new species is created.","distinct":true,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/commits/218341cd16d7d5abe22d82a2c3e5b84c754a299f"},{"sha":"b0afc9b6eae281ea931b11516c4c8623780c5c01","author":{"email":"414eca01d6882c6a077ae8b858b5205a9eef0524@gmail.com","name":"Nick Vandewiele"},"message":"move multiplicity checking from initialize to generateResonanceIsomers","distinct":true,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/commits/b0afc9b6eae281ea931b11516c4c8623780c5c01"},{"sha":"aa13eac8d129e7b019747d7499ff94d4dbff1593","author":{"email":"414eca01d6882c6a077ae8b858b5205a9eef0524@gmail.com","name":"Nick Vandewiele"},"message":"lazy computation of molecular formula in Species via getFormula","distinct":true,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/commits/aa13eac8d129e7b019747d7499ff94d4dbff1593"},{"sha":"1a56aebf724ddf4125317edd54c2c01e6f5f8214","author":{"email":"414eca01d6882c6a077ae8b858b5205a9eef0524@gmail.com","name":"Nick Vandewiele"},"message":"create constainsLabeledAtoms in Species\n\nredirects to its constituent Molecule objects","distinct":true,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-Py/commits/1a56aebf724ddf4125317edd54c2c01e6f5f8214"}]}