com.simolecule.centres - Centres 1.2

What's Changed

• Code cleanup and simplification of isotope data
• Better handling of wildcard atoms
• Support basic labelling of SRU/polymers, the "repeat unit" is duplicated twice to generate a label
• Fix and issue with Rule 6 #8
• Remove Guava dependency
• fix typo & link & remove unnecessary ` by @nobkd in https://github.com/SiMolecule/centres/pull/7
• Create CITATION.cff by @Kohulan in https://github.com/SiMolecule/centres/pull/11

New Contributors

• @nobkd made their first contribution in https://github.com/SiMolecule/centres/pull/7
• @Kohulan made their first contribution in https://github.com/SiMolecule/centres/pull/11

Full Changelog: https://github.com/SiMolecule/centres/compare/1.1...1.2.1

- Java
Published by johnmay over 2 years ago

com.simolecule.centres - Centres 1.0

Centres 1.0

Binary release of Centres 1.0

How to use

` $ java -jar centres.jar compounds.smi $ java -jar centres.jar compounds_2d.smi

To run the validation set the -e flag can be parsed, it either takes a column index (SMILES) or an SDfile tag name.

` $ java -jar centres.jar compounds.smi -e 1 $ java -jar centres.jar compounds_2d.smi -e CIP_LABELS

- Java
Published by johnmay over 7 years ago