Francois Berenger 7ec8ec0bb9 Vdv radii from blue obelisk (#2154) ...

* updated atomic radii to follow the Blue Obelisk Data Repository

Ubuntu package bodr version 10-1; radii are from file
/usr/share/bodr/elements.xml

* typo

* use 2.0 as default VDW radius instead of 1.7

for elements missing from the Blue Obelisk Data Repository

* Document the atomic_data

* update expected test results

* update java tests

* allow a bit more slop when comparing confs

For cross-platform stability

2019-05-29 09:23:27 +02:00

..

Catalogs

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

ChemicalFeatures

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

cmake

cleanup to make static builds work

2019-03-31 08:22:25 +02:00

DataManip

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

DataStructs

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

Demos

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

DistGeom

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

doxygen

update doxygen files and add new logo without text

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

Features

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

ForceField

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

Geometry

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

GraphMol

Vdv radii from blue obelisk (#2154)

2019-05-29 09:23:27 +02:00

JavaWrappers

Vdv radii from blue obelisk (#2154)

2019-05-29 09:23:27 +02:00

ML

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

Numerics

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

PgSQL/rdkit

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

Query

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

RDBoost

Allow C RNG to be initialized from Python (#2376)

2019-03-30 08:43:41 -04:00

RDGeneral

- fixes annoying warnings on MSVC (#2454)

2019-05-19 11:51:20 +02:00

RDStreams

Add java builds to azure devops (#2460)

2019-05-22 15:31:42 +02:00

SimDivPickers

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

CMakeLists.txt

Adds gzstream stream, exposes to swig (#2314)

2019-03-18 05:32:42 +01:00

notes.txt

initial import

2006-05-06 22:20:08 +00:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00