diff --git a/.azure-pipelines/linux_build.yml b/.azure-pipelines/linux_build.yml index 2dc092e719..8f13b86d37 100644 --- a/.azure-pipelines/linux_build.yml +++ b/.azure-pipelines/linux_build.yml @@ -9,7 +9,7 @@ steps: boost-cpp=$(boost_version) boost=$(boost_version) \ py-boost=$(boost_version) \ numpy matplotlib pillow eigen pandas \ - sphinx recommonmark jupyter + sphinx=3.1.2 recommonmark jupyter conda activate rdkit_build conda install -c rdkit nox cairo=1.14.6 displayName: Setup build environment diff --git a/.azure-pipelines/linux_build_py37.yml b/.azure-pipelines/linux_build_py37.yml index 8777b51d4e..fc342d77f0 100644 --- a/.azure-pipelines/linux_build_py37.yml +++ b/.azure-pipelines/linux_build_py37.yml @@ -9,7 +9,7 @@ steps: boost-cpp=$(boost_version) boost=$(boost_version) \ py-boost=$(boost_version) libboost=$(boost_version) \ numpy matplotlib pillow eigen pandas \ - sphinx recommonmark jupyter + sphinx=3.1.2 recommonmark jupyter conda activate rdkit_build conda install -c rdkit nox cairo=1.14.6 displayName: Setup build environment diff --git a/.azure-pipelines/mac_build.yml b/.azure-pipelines/mac_build.yml index afcd996e68..57e9fa9238 100644 --- a/.azure-pipelines/mac_build.yml +++ b/.azure-pipelines/mac_build.yml @@ -21,7 +21,7 @@ steps: boost-cpp=$(boost_version) boost=$(boost_version) \ py-boost=$(boost_version) libboost=$(boost_version) \ numpy matplotlib cairo pillow eigen pandas \ - sphinx recommonmark jupyter + sphinx=3.1.2 recommonmark jupyter displayName: Setup build environment - bash: | source ${CONDA}/etc/profile.d/conda.sh diff --git a/.azure-pipelines/vs_build.yml b/.azure-pipelines/vs_build.yml index 6c5639d10d..3db71111ae 100644 --- a/.azure-pipelines/vs_build.yml +++ b/.azure-pipelines/vs_build.yml @@ -8,7 +8,7 @@ steps: boost-cpp=$(boost_version) boost=$(boost_version) ^ py-boost=$(boost_version) libboost=$(boost_version) ^ numpy matplotlib cairo pillow eigen pandas ^ - sphinx recommonmark jupyter + sphinx=3.1.2 recommonmark jupyter displayName: Install dependencies - script: | set Boost_ROOT= diff --git a/Docs/Book/RDKit_Book.rst b/Docs/Book/RDKit_Book.rst index 8f8df23663..1a80d14b01 100644 --- a/Docs/Book/RDKit_Book.rst +++ b/Docs/Book/RDKit_Book.rst @@ -351,33 +351,33 @@ Please ignore those characters. **Atoms** -========= ========================================= =============== ====== ========= -Primitive Property "Default value" Range? Notes -========= ========================================= =============== ====== ========= -a "aromatic atom" -A "aliphatic atom" -D "explicit degree" 1 Y -h "number of implicit hs" >0 Y -H "total number of Hs" 1 -r "size of smallest SSSR ring" >0 Y -R "number of SSSR rings" >0 Y -v "total valence" 1 Y -x "number of ring bonds" >0 Y -X "total degree" 1 Y -z "number of heteroatom neighbors" >0 Y extension -Z "number of aliphatic heteroatom neighbors" >0 Y extension +========= ========================================== =============== ====== ========= +Primitive Property "Default value" Range? Notes +========= ========================================== =============== ====== ========= +a "aromatic atom" +A "aliphatic atom" +D "explicit degree" 1 Y +h "number of implicit hs" >0 Y +H "total number of Hs" 1 +r "size of smallest SSSR ring" >0 Y +R "number of SSSR rings" >0 Y +v "total valence" 1 Y +x "number of ring bonds" >0 Y +X "total degree" 1 Y +z "number of heteroatom neighbors" >0 Y extension +Z "number of aliphatic heteroatom neighbors" >0 Y extension \* "any atom" -\+ "positive charge" 1 Y +\+ "positive charge" 1 Y ++ "+2 charge" -\- "negative charge" 1 Y +\- "negative charge" 1 Y \-- "-2 charge" -^0 "S hybridized" n/a N extension -^1 "SP hybridized" n/a N extension -^2 "SP2 hybridized" n/a N extension -^3 "SP3 hybridized" n/a N extension -^4 "SP3D hybridized" n/a N extension -^5 "SP3D2 hybridized" n/a N extension -========= ========================================= =============== ====== ========= +^0 "S hybridized" n/a N extension +^1 "SP hybridized" n/a N extension +^2 "SP2 hybridized" n/a N extension +^3 "SP3 hybridized" n/a N extension +^4 "SP3D hybridized" n/a N extension +^5 "SP3D2 hybridized" n/a N extension +========= ========================================== =============== ====== =========