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Disabling MaeParser and CoordGen Support Breaks the Build #3648

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proteneer opened this issue Dec 15, 2020 · 0 comments
Closed

Disabling MaeParser and CoordGen Support Breaks the Build #3648

proteneer opened this issue Dec 15, 2020 · 0 comments
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@proteneer
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proteneer commented Dec 15, 2020

Describe the bug
Disabling the following in CMake config:

RDK_BUILD_COORDGEN_SUPPORT       OFF  
RDK_BUILD_MAEPARSER_SUPPORT      OFF

Results in a failed build

To Reproduce
Disable aforemention CMake flags

Expected behavior
For the build to succeed

Screenshots
The following diff was needed to fix the build:

08:45 $ git diff
diff --git a/Code/GraphMol/FileParsers/GeneralFileReader.h b/Code/GraphMol/FileParsers/GeneralFileReader.h
index e3872315b..98a94d599 100644
--- a/Code/GraphMol/FileParsers/GeneralFileReader.h
+++ b/Code/GraphMol/FileParsers/GeneralFileReader.h
@@ -144,14 +144,14 @@ std::unique_ptr<MolSupplier> getSupplier(const std::string& path,
     std::unique_ptr<MolSupplier> p(smsup);
     return p;
   }
-
+/*
   else if (fileFormat == "mae") {
     MaeMolSupplier* maesup =
         new MaeMolSupplier(strm, true, opt.sanitize, opt.removeHs);
     std::unique_ptr<MolSupplier> p(maesup);
     return p;
   }
-
+*/
   else if (fileFormat == "tdt") {
     TDTMolSupplier* tdtsup = new TDTMolSupplier(
         strm, true, opt.nameRecord, opt.confId2D, opt.confId3D, opt.sanitize);
diff --git a/Code/GraphMol/MolDraw2D/catch_tests.cpp b/Code/GraphMol/MolDraw2D/catch_tests.cpp
index 56b5cf6e7..23ee1aa25 100644
--- a/Code/GraphMol/MolDraw2D/catch_tests.cpp
+++ b/Code/GraphMol/MolDraw2D/catch_tests.cpp
@@ -870,7 +870,7 @@ TEST_CASE("hand drawn", "[play]") {
     auto m =
         "CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](N)CSSC[CH](C(=O)N2CCC[CH]2C(=O)N[CH](CC(C)C)C(=O)NCC(N)=O)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCC(N)=O)NC1=O"_smiles;
     REQUIRE(m);
-    RDDepict::preferCoordGen = true;
+
     MolDraw2DUtils::prepareMolForDrawing(*m);
 
     std::string fName = getenv("RDBASE");
@@ -902,7 +902,7 @@ TEST_CASE("hand drawn", "[play]") {
     auto m =
         "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O"_smiles;
     REQUIRE(m);
-    RDDepict::preferCoordGen = true;
+
     MolDraw2DUtils::prepareMolForDrawing(*m);
 
     std::string fName = getenv("RDBASE");
@@ -933,7 +933,7 @@ TEST_CASE("hand drawn", "[play]") {
   SECTION("smaller") {
     auto m = "N=c1nc([C@H]2NCCCC2)cc(N)n1O"_smiles;
     REQUIRE(m);
-    RDDepict::preferCoordGen = true;
+
     MolDraw2DUtils::prepareMolForDrawing(*m);
 
     std::string fName = getenv("RDBASE");
@@ -965,7 +965,7 @@ TEST_CASE("hand drawn", "[play]") {
     auto m =
         "CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12"_smiles;
     REQUIRE(m);
-    RDDepict::preferCoordGen = true;
+
     MolDraw2DUtils::prepareMolForDrawing(*m);
 
     std::string fName = getenv("RDBASE");
@@ -997,7 +997,7 @@ TEST_CASE("hand drawn", "[play]") {
     auto m =
         "CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)[C@H](Cc5ccc(cc5)O)N"_smiles;
     REQUIRE(m);
-    RDDepict::preferCoordGen = true;
+
     MolDraw2DUtils::prepareMolForDrawing(*m);
 
     std::string fName = getenv("RDBASE");

Configuration (please complete the following information):

  • RDKit version: 5e31c97 from ptosco
  • OS: 20.02
  • Python version (if relevant): 3.6.7
  • Are you using conda? no
  • If you are not using conda: how did you install the RDKit? source

Additional context
Add any other context about the problem here.

@proteneer proteneer added the bug label Dec 15, 2020
@proteneer proteneer changed the title Disabling MaeParser and CoordGen supports Disabling MaeParser and CoordGen Support Breaks the Build Dec 15, 2020
@greglandrum greglandrum added this to the 2020_09_4 milestone Dec 17, 2020
greglandrum added a commit to greglandrum/rdkit that referenced this issue Dec 17, 2020
Code now builds without either MAEParser or coordgen integration enabled.
greglandrum added a commit that referenced this issue Jan 21, 2021
* Fixes #3648

Code now builds without either MAEParser or coordgen integration enabled.

* add CI build with minimal dependencies

* remove doctests from the new CI build

they need the cairo support
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