EON 3.1.0

New Features

• Supported input and output file formats for EON have been revised to improve clarity.

• The output csv file now contains additional columns with a rank of hits and best conformer index.

• The Boolean flag -scoreonly has been added to the EON application to allow passing prealigned molecules that only need to be scored.

Bug Fixes

• An issue affecting the EON hit list has been fixed. EON now properly uses the best conformer for each database molecule based on shape and charge density scores, instead of the first conformer of the molecule, to generate the hit list.

• A bug in combining shape and electrostatics gradients has been fixed.

Eon TK 3.1.0

This is the first commercial release of Eon TK.

New features

The following classes are available as preliminary API with the first release of this toolkit.

• OEChargeFunc

• OEEonHit

• OEEonHitlistBuilder

• OEEonHitlistOptions

• OEEonOverlapFunc

• OEEonOverlapScore

• OEEonOverlay

• OEEonOverlayResults

• OEEonOverlayScore

• OEEonPBFunc

• OEEonPBOptions

• OEEonPBOverlay

• OEExactChargeFunc

• OEGridChargeFunc

The following functions are available as preliminary API with the first release of this toolkit.

• OEEtGetArch

• OEEtGetLicensee

• OEEtGetPlatform

• OEEtGetRelease

• OEEtGetSite

• OEEtGetVersion

• OEEtIsLicensed

Zap TK 2.5.0

Minor internal improvements have been made.