molecule2cdxml

Simple utility to convert molecules to CDXML format using Indigo toolkit

Dependencies

C++ compiler with support for C++14
CMake of version 3.4 or higher
Git
Indigo cheminformatics toolkit

Instructions:

Install system requirements (example for Ubuntu):

sudo apt update
sudo apt install -y cmake g++ git make

Clone Indigo repository:

git clone https://github.com/epam/indigo

Create CMake build folder and prepare build scripts
```
mkdir build
cd build
cmake ..
```

Build utility

cmake --build . --target molecule2cdxml --config Release

On Linux you may add additional parameters to parallelize and speed up the compilation:

cmake --build . --target molecule2cdxml --config Release -- -j $(nproc)

Check that utility works fine:

$ ./molecule2cdxml c1ccccc1
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE CDXML SYSTEM "http://www.cambridgesoft.com/xml/cdxml.dtd">
<CDXML BondLength="30.000000" LabelFont="3" CaptionFont="4">
    <fonttable>
        <font id="1" charset="utf-8" name="Arial"/>
        <font id="2" charset="utf-8" name="Times New Roman"/>
    </fonttable>
    <colortable>
        <color r="1" g="1" b="1"/>
        <color r="0" g="0" b="0"/>
        <color r="1" g="0" b="0"/>
        <color r="1" g="1" b="0"/>
        <color r="0" g="1" b="0"/>
        <color r="0" g="1" b="1"/>
        <color r="0" g="0" b="1"/>
        <color r="1" g="0" b="1"/>
        <color r="0.5" g="0.5" b="0.5"/>
    </colortable>
    <page HeightPages="1" WidthPages="1">
        <fragment>
            <n id="1" Element="6">
                <t p="0.000000 -0.000000" Justification="Center">
                    <s font="3" size="10" face="96">CH4</s>
                </t>
            </n>
        </fragment>
    </page>
</CDXML>

mkviatkovskii/molecule2cdxml

molecule2cdxml

Dependencies

Instructions: