Align-it

Code for align-it with openbabel3 and rdkit (+Python wrappers), inspired by pyshapeit

Code adapted from original and align-it-ob3.

Install

• Installing from source:

git clone https://github.com/OliverBScott/align-it
cd align-it
mkdir build
cd build
cmake -DCMAKE_INSTALL_PREFIX=<where you want to install> ..
make 
make install

• To use RDKit set BUILD_RDKIT_SUPPORT=ON
• To build Python wrappers set BUILD_PYTHON_SUPPORT=ON (only available with RDKit)
• You may also need to set RDKIT_INCLUDE_DIR and Boost_INCLUDE_DIR

• Install Python wrappers using pip (requires pip 10 or greater) (experimental)

git clone https://github.com/OliverBScott/align-it
pip install ./align-it

• It is assumed that RDKit is already installed using conda

Original code and basic usage

• align-it webpage (CLI usage and original code)
• Python library example

Disclaimer

This repo represents my attempt at updating align-it and creating Python wrappers, in the hope that it may be useful. It is however likely that bugs and differences with the original code will exist. Any contributions are welcome!

How to cite

If you use this code in your research, please include the following citation in your publication:

Taminau, J.; Thijs, G.; De Winter, H. (2008) ‘Pharao: Pharmacophore alignment and optimization’, J. Mol. Graph. Model. 2008, 27, 161-169