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Commits : Listings

Analyzed 4 months ago. based on code collected 7 months ago.
Jan 27, 2024 — Jan 27, 2025
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
[no comment]
nina
as vedina
More... over 17 years ago
1.36b
nina
as vedina
More... over 17 years ago
update to handle multiple molecules in one IAtomContainer
nina
as vedina
More... over 17 years ago
Updated substituents file
nina
as vedina
More... over 17 years ago
Updated to look for structures by fingerprints and subsequent isomorphism check
nina
as vedina
More... over 17 years ago
updated to look for molecules by fingerprints
nina
as vedina
More... over 17 years ago
updated substituents file
nina
as vedina
More... over 17 years ago
updates to cope with removed HueckelAromaticity detector. The new CDKHueckelAromaticity detector is to be used
nina
as vedina
More... over 17 years ago
handle unknown type of atoms
nina
as vedina
More... over 17 years ago
references to MDLReader replaced with MDLV2000Reader
nina
as vedina
More... over 17 years ago
deleted. The new CDKHueckelAromaticity detector is to be used
nina
as vedina
More... over 17 years ago
modified to call static getInstance method instead of SmilesParserWrapper constructor
nina
as vedina
More... over 17 years ago
new options for SmilesParserWrapper
nina
as vedina
More... over 17 years ago
1.36a
nina
as vedina
More... over 17 years ago
setting atomicNumbers by hand ... since these are not set by default, but canonical SMILES depend on them
nina
as vedina
More... over 17 years ago
replacing all new Atom("..") statements with DefaultChemObjectBuilder.getInstance(Elements.???)
nina
as vedina
More... over 17 years ago
Tree specific and generic options
nina
as vedina
More... over 17 years ago
Changing the default smiles parser from openbabel back to CDK ... and a test
nina
as vedina
More... over 17 years ago
Updates to allow correct loading and storing of batch configuration
nina
as vedina
More... over 17 years ago
a patched version of DeduceBondSystemTool from CDK. To be removed with CDK jar upgrade
nina
as vedina
More... over 17 years ago
update l2fprod to 7.1
nina
as vedina
More... over 17 years ago
toString() method introduced
nina
as vedina
More... over 17 years ago
update for interactive options
nina
as vedina
More... over 17 years ago
Bug fix (in ToxForest it is not possible to edit the rules of the mutant tree (loaded as a forest file).
nina
as vedina
More... over 17 years ago
hints added
nina
as vedina
More... over 17 years ago
Introduced a new menu item for tree specific options (invoked via setParameters method)
nina
as vedina
More... over 17 years ago
cleanup
nina
as vedina
More... over 17 years ago
Test for DeduceBondOrders added
nina
as vedina
More... over 17 years ago
removing add hydrogens functionality from createatomcontainer
nina
as vedina
More... over 17 years ago
Don't restore properties if molecule was changed by editing
nina
as vedina
More... over 17 years ago