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5cf8a6a9b7
* expose addRing to python * backup commit * basics of atom and bond loading * basics of atom and bond loading * do bond stereo too * Loads of cleanups Read conformers and molecule properties Better tests update one of the test values so that we aren't always testing ccw * enable auto-download of rapidjson distrib * reader now mostly done (still missing atomic/bond properties) * a bit of optimization * a bit of cleanup * a bit more optimization * backup * test zero-order bonds * prep work for writer (not done) * add isotope support * backup * getting there with the writing * progress on writing; still need to do the RDKit part though * can now roundtrip, including chirality. double bond stereo needs to wait for backend fixes * add a timing test for benchmarking * add a timing test for benchmarking * add another template * add parse params; optionally set bond types to aromatic; add python wrapper * disable benchmark run by default * write conformers * refactoring * docs * port to commonchem * switch representation * start reading and writing properties * fix a memory problem * set a common_property for gasteiger charges * parse partial charges * add partial charge writing * reformatting * add support for disabling parts of the parsing * remove the "name" property from files * editing * more post-review changes * make the molinterchange build optional * make them really optional
2 lines
1.6 MiB
2 lines
1.6 MiB
{"moljson-header": {"version": 10}, "atomDefaults": {"Z": 6, "impHs": 0, "chg": 0, "stereo": "unspecified", "nrad": 0}, "bondDefaults": {"bo": 1, "stereo": "unspecified", "stereoAtoms": []}, "molecules": [{"name": "CC(=O)OC(C)(C)CCC1OC(C)(C)OC1(C)C1CCC2(O)C3=CC(=O)C4CC5OC(C)(C)OC5CC4(C)C3CCC12C", "atoms": [{"Z": 6, "impHs": 3}, {"Z": 6}, {"Z": 8}, {"Z": 8}, {"Z": 6}, {"Z": 6, "impHs": 3}, {"Z": 6, "impHs": 3}, {"Z": 6, "impHs": 2}, {"Z": 6, "impHs": 2}, {"Z": 6, "impHs": 1}, {"Z": 8}, {"Z": 6}, {"Z": 6, "impHs": 3}, {"Z": 6, "impHs": 3}, {"Z": 8}, {"Z": 6}, {"Z": 6, "impHs": 3}, {"Z": 6, "impHs": 1}, {"Z": 6, "impHs": 2}, {"Z": 6, "impHs": 2}, {"Z": 6}, {"Z": 8, "impHs": 1}, {"Z": 6}, {"Z": 6, "impHs": 1}, {"Z": 6}, {"Z": 8}, {"Z": 6, "impHs": 1}, {"Z": 6, "impHs": 2}, {"Z": 6, "impHs": 1}, {"Z": 8}, {"Z": 6}, {"Z": 6, "impHs": 3}, {"Z": 6, "impHs": 3}, {"Z": 8}, {"Z": 6, "impHs": 1}, {"Z": 6, "impHs": 2}, {"Z": 6}, {"Z": 6, "impHs": 3}, {"Z": 6, "impHs": 1}, {"Z": 6, "impHs": 2}, 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