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10fbd483bb
* Add parameter to skip proximity bonding during PDB reading * Test proximityBonding flag * Remove multivalent Hs and bonds to metals in PDB * Add tests for multivalent Hs and metal unbinding * Remove covalent bonds to waters * Test unbinding of HOHs * Refactor funxtions * Rename flag for cosistency * Include flavor in double bond perception * Add metalorganic test (APW ligand) * Validate input foe IsBlacklistedPair and minor changes.
15 lines
328 B
Plaintext
15 lines
328 B
Plaintext
--- Code/GraphMol/Fingerprints/test1.cpp
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+++ Code/GraphMol/Fingerprints/test1.cpp
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@@ -3070,9 +3095,10 @@ int main(int argc, char *argv[]) {
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test3DAtomPairs();
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testGitHubIssue195();
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testMultithreadedPatternFP();
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-#endif
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testGitHubIssue258();
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testGitHubIssue334();
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+#endif
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+ testRDKFPUnfolded();
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return 0;
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}
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