changelog
version 1.1.2
- allow missing $$$$ at the last line of SDF
- made max uploaded compounds a configurable option
- document change
version 1.1.1
- updated Vignette
- sdf.visualize now accepts dataframe for argument 'extra'
- sdf.visualize now accepts names for reference.note
- cluster.sizestat now handles clustering result with multiple cutoffs
version 1.1.0
- enhanced cluster.visualize
- add db.subset
version 1.0.9
- check cmp.similarity arguments
- improved compound visualization: now allow a reference compound
- now search has built-in visualization
version 1.0.8
- sdf.visualize reads CIDs and allows extra description on
compounds
- in cmp.cluster, is.similarity is now the default
- db.explain now returns value rather than printing it
- cluster.visualize now outputs to EPS and PDF
version 1.0.7
- document changes
- add `quite' options to many functions
- more robust parsing
- better handling of progress messages
version 1.0.6
- add sdf.visualize
version 1.0.5
- use readLines instead of scan in parsing MOL table
version 1.0.4
- fix unclosed I/O connections
version 1.0.3
- add cmp.duplicated
- rename 'cluster' to 'cmp.cluster'
- column names of clustering result now contain no space
version 1.0.2
- cluster now accepts ... arguments for cmp.similarity
version 1.0.1
- add sdf.subset
- add db.explain
- add cluster.sizestat
- add cluster.visualize