Paolo Tosco f4d4a9fe19 normalizeDepiction() should always center coordinates on the coordinate centroid, irrespective of the canonicalize parameter (#8107) ...

* normalizeDepiction() should always center coordinates on the coordinate centroid, irrespective of the canonicalize parameter

* Update Code/GraphMol/Depictor/catch_tests.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* fix catch test

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2024-12-19 10:00:40 +01:00

..

Catalogs

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

ChemicalFeatures

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

cmake

Some cmake cleanup work (#7720)

2024-08-16 17:11:31 +02:00

DataManip

One final round of mem errors (#7943)

2024-11-28 07:13:18 +01:00

DataStructs

Add Molecular Interaction Fields (#7993)

2024-12-19 09:54:52 +01:00

Demos

remove no-op macros and dead code (pt 1) (#8012)

2024-11-28 07:30:39 +01:00

DistGeom

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-25 05:08:01 +02:00

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

ForceField

Throw when attempting to normalize a Zero RDGeom::Point (#8008)

2024-11-28 07:27:45 +01:00

Fuzz

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Geometry

Add Molecular Interaction Fields (#7993)

2024-12-19 09:54:52 +01:00

GraphMol

normalizeDepiction() should always center coordinates on the coordinate centroid, irrespective of the canonicalize parameter (#8107)

2024-12-19 10:00:40 +01:00

JavaWrappers

Revert "Expose propertyFlags to CFFI and MinimalLib (#7960)"

2024-11-28 08:49:49 +01:00

MinimalLib

Fix #8027 (#8031)

2024-12-19 09:53:20 +01:00

ML

... and more mem errors fixed (#7924)

2024-11-28 07:12:25 +01:00

Numerics

Throw when attempting to normalize a Zero RDGeom::Point (#8008)

2024-11-28 07:27:45 +01:00

PgSQL/rdkit

Use .dylib on macOS for PostgreSQL 16+ (#7869)

2024-11-28 07:16:02 +01:00

Query

clang-tidy: readability-simplify-boolean-expr (#4639)

2022-03-17 13:50:50 +01:00

RDBoost

... and more mem errors fixed (#7924)

2024-11-28 07:12:25 +01:00

RDGeneral

Use endian-aware read/write for length of string. (#8105)

2024-12-19 10:00:24 +01:00

RDStreams

cmake cleanup (#6814)

2023-11-10 15:32:54 +01:00

SimDivPickers

One final round of mem errors (#7943)

2024-11-28 07:13:18 +01:00

CMakeLists.txt

MinimalLib: add CFFI interface (#4018)

2021-04-15 21:33:52 +02:00

notes.txt

Unset executable flag

2019-10-10 20:18:43 +09:00