Align-it v1.0.4 installation errors

[michael...@benevolent.ai]

Hi,

I have been trying to install align-it v1.0.4 on my Mac. I have linked to openbabel v2.4.1. The cmake install works perfectly, but when I try to make I obtain the following errors:

I wonder if this is because of the openbabel version I am using (on the download website it states that this version was tested with openbabel 2.3).

Any help on this matter would be greatly appreciated.

Many Thanks,

Michael

[michael...@benevolent.ai]

It now makes up to 100% then fails on linking to the executable - 

Again any help on finding a solution to this would be greatly appreciated.

Many Thanks,

Michael

[shobarium]

I ran into this as well. I am thinking it has to do with how align-it finds obabel. shape-it did not have this problem.

[Vadim Kotov]

Hello!

 Here is how I managed to compile align-1.0.4 in a dedicated conda environment:

conda create --name silicosit

# install openbabel from conda, unfortunately, v.2.3.1 is not available, but 2.4.1 is there

conda install -c conda-forge openbabel=2.4.1

# download align-1.0.4, unpack and change dir

mkdir build; cd build

export BABEL_LIBDIR=/path/to/miniconda3/envs/silicosit/lib/

export BABEL_DATADIR=/path/to/miniconda3/envs/silicosit/share/openbabel/2.4.1/

export BABEL_INCLUDEDIR=/path/to/miniconda3/envs/silicosit/include/

cmake ..

# if no errors returned by cmake

cd .. ; make

# check if align-it runs

 ./align-it -h

 I am yet to check the functionality, but at least the compilation worked :)

Good luck!

Vadim

[Vadim Kotov]

forgot one more command: you need to activate the new environment after you created it:

conda create --name silicosit

conda activate silicosit