v3.0.2

This is a bugfix release that fixes some memory leaks (#121).

This release is intended for use in Schrödinger suite 2023-2.

v3.0.1

This is a bugfix release that addresses a situation in which coordgen can generate NaN coordinates. It also addresses some potential build issues, and includes clang-tidy automated fixes.

This release is intended for use in Schrödinger suite 2022-4.

v3.0.0

This new release includes improvements to both coordinate generation and performance, as well as some cleaning up of the API. The most relevant changes since the last release include:

• Reduce the scope of the public interface to coordgen (#84)

• Fix various molecule's renderings (#98)

• Stop force field minimization when energy improvement slows down to improve performance (#95)

• Allow two penalties to be used in CoordgenFlipFragment::getCurrentPenalty (#96)

• Penalize flipping constrained fragments (#93)

• smarter logic to select parent rings (#92)

This release is intended for use in the Schrödinger core suite 2021-4 release.

v2.0.3 release

This coordgenlibs release is intended for use in the Schrödinger core suite 2021-2 release and later.

Addresses a typo that caused a 10X performance hit: #90 .

v2.0.2 release

This coordgenlibs release is intended for use in the Schrödinger core suite 2021-2 release and later.

v2.0.1 release

Features include:

• Fix coordinate generation of bicyclic pentanes. #87
• Improved automated testing infrastructure. #86

This coordgenlibs release is intended for use in the Schrödinger core suite 2021-2 release and later.

v2.0.0 release

Features include:

• Improve bond lengths for terminal Zero Order Bonds #80. This change required a version bump, because it changed an option name from setTreatAllBondsToMetalAsZOBs() to setTreatNonterminalBondsToMetalAsZOBs().
• Improve shape of small rings after minimization #81

This coordgenlibs release is intended for use in the Schrödinger core suite 2021-2 release and later.

v1.4.2 release

Set version in CMakelists to 1.4.2. There are no backwards incompatible API changes in this release. There is a class that is now exported, and there are a couple of methods that are now const.

Features include:

• add flag to not turn bonds to metals into zobs. #77
• some minor performance improvements. #72

This coordgenlibs release is intended for use in the Schrödinger core suite 2020-4 release.

v1.4.1 release

There are no API changes in this release. As of the 1.4 branch, the templates.mae file is not used, so it shouldn't be installed by users of this tool.

Improvements:

• Minor performance improvements. #72

v1.4.0 release

There are no API changes, but clients who build coordgen are going to need to update installation instructions because of #55. You shouldn't try to install templates.mae anymore.

Improvements:

• coordgen may now be built as as static library by setting the CMake macro COORDGEN_BUILD_SHARED_LIBS=OFF. The default is dynamic library #43
• coordgen may now be built without maeparser by setting the CMake macro USE_MAEPARSER=OFF. The default is to require maeparser. #55
• The templates.mae file is no longer used or installed. Clients who install coordgen should update installers not to install templates.mae. #55
• Some performance improvements: up to 2x in some especially bad cases. #48, #50

Bug fixes:

• Removed propagation of incorrect chirality. #54