Open Hub
Open Hub

 Settings |  Report Duplicate

0
I Use This!
Activity Not Available

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
updated substituents list
nina
as vedina
More... over 17 years ago
javadoc updated
nina
as vedina
More... over 17 years ago
version number changed to Toxtree 1.36/ Toxforest 1.17
nina
as vedina
More... over 17 years ago
version number changed to Toxtree 1.36/ Toxforest 1.17
nina
as vedina
More... over 17 years ago
fixed bug when the bond numbers change due to bond removing
nina
as vedina
More... over 17 years ago
Smiles updated with correct ionic bonds
nina
as vedina
More... over 17 years ago
cleanup
nina
as vedina
More... over 17 years ago
update
nina
as vedina
More... over 17 years ago
added method to get atom numbers
nina
as vedina
More... over 17 years ago
shell
nina
as vedina
More... over 17 years ago
substituents file (for partial MR calculation)
nina
as vedina
More... over 17 years ago
version number change to 1.35
nina
as vedina
More... over 17 years ago
[no comment]
nina
as vedina
More... over 17 years ago
Javadoc updated
nina
as vedina
More... over 17 years ago
check for null property
nina
as vedina
More... over 17 years ago
replaced iterator
nina
as vedina
More... over 17 years ago
replaced old HueckelAromaticity detector with the new one CDKHueckelAromaticityDetector
nina
as vedina
More... over 17 years ago
changed index name
nina
as vedina
More... over 17 years ago
smiles updated in substituents.sdf
nina
as vedina
More... over 17 years ago
File/Save extended to allow exporting structures as PDF file.
nina
as vedina
More... over 17 years ago
iText upgrade to 1.4.5
nina
as vedina
More... over 17 years ago
catches exception when running external program
nina
as vedina
More... over 17 years ago
Fixed "detachGroup()" to add hydrogens based on number of unfilled valencies (was adding single H always)
nina
as vedina
More... over 17 years ago
fallback if openbabel not found
nina
as vedina
More... over 17 years ago
Introducing openbabel as smiles parser (cdk smiles parser has troubles deducing bond orders from aromatic smiles)
nina
as vedina
More... over 17 years ago
Updated to generate 3D by smi23d executables
nina
as vedina
More... over 17 years ago
generic classes for starting command line utilities
nina
as vedina
More... over 17 years ago
initial implementation of a generic class for starting command line utilities
nina
as vedina
More... over 17 years ago
todo
nina
as vedina
More... over 17 years ago
prescreen method
nina
as vedina
More... over 17 years ago