Changes in version 3.40.0
NEW FEATURES
o Prior to this version, V3000 sdf files could be read, but would
be written back out in V2000 format. Now these files will be
written back out as V3000 files.
Changes in version 2.32.0
NEW FEATURES
o SDFDataTable function, allows viewing compound image and data
in a web browser.
o read.SDFset can now skip over compounds with syntax errors in
sdf files.
o The functions 'getIds', 'searchString', and 'searchSim' have
been modified to query pubchem directly rather than going
through the intermediate web service 'ChemmineTools'.
Changes in version 2.30.0
NEW FEATURES
o Plots can be generated using OpenBabel library (requires
ChemmineOB package and OpenBabel)
o Functions to query data from PubChem directly.
Changes in version 2.20.0
NEW FEATURES
o Fingerprint search now provides E-values
o New SDF plotting function, draw_sdf
Changes in version 2.18.0
NEW FEATURES
o Faster atompair generation
o Support for viewing features from SQL database
o Added function to generate 3D coordinates
Changes in version 2.16.0
NEW FEATURES
o SMARTS Search availible through ChemmineOB
o Folding of FPset objects
o Support for SQL database updates by compound name
o Coordinate re-generation via ChemmineOB improves structure
rendering
Changes in version 2.14.0
NEW FEATURES
o Integration of OpenBabel functionalities via new ChemmineOB
add-on package
o Improved SMILES support via new SMIset object class and SMILES
import/export functions
o Many other compound formats are now supported via ChemmineOB
Changes in version 2.12.0
NEW FEATURES
o Accelerated similarity searching of large small molecule data
sets via new eiR add-on package
o Jarvis-Patrick clustering of large small molecule data sets
o SQLite support for small molecule management
Changes in version 2.10.0
NEW FEATURES
o Streaming functionality for SDFs enables processing of millions
of molecules on a laptop
o Fast and memory efficient fingerprint searches with atom pair
fingerprints or PubChem fingerprints
o Flexible maximum common substructure (MCS) search support
provided by new fmcs.R add-on package