Example 1

[Jonas-Verhellen]

Dear developers,

I have been trying to run the first example:

bash job_run_million.sh 1NHZ 486 all

and am getting the following error:

/RASPDplus/scripts/chem/script_million.sh: line 90: ./pdb2chaininfo.exe: No such file or directory
Please provide a valid Identifier-ID.
As per RASPD+ nomenclature, a Identifier-ID is a three letter code in uppercase other than the amino acid residues such as "ALA", "GLY" etc. or, water such as, "HOH", "WAT", "SOL".
Say, Identifier-ID of 1NHZ (https://www.rcsb.org/structure/1NHZ) is 486

Could you please clarify what the issue is exactly and how to solve it?

Kind regards,
Jonas

[mukhergm]

Thanks for asking!
An error, "/pdb2chaininfo.exe: No such file or directory" indicates that the bash script doesn't find the pdb2chaininfo.exe file.
This is possible, if you do not execute the source code (*.c) at "src/" folder during installation of RASPD+.
For installation, please check the page 3-4 in the instruction file, "doc/ReadMe-RASPDPlus.pdf".
I am summarizing here the installation step for your convenience
Before run the script (job_run_million.sh),
Step 1: git clone the package (git clone https://github.com/HITS-MCM/RASPDplus.git)
Step 2: Download TRAPP
Step 3: Install Miniconda/Anaconda [I hopr you already have this package in your machine]
Step 4: Specify the path of TRAPP, Miniconda and RASPDplus root directory to the config/init file and source it as
source config/init.sh​
Step 5: "bash install.sh"
Step 6: Then run the job_run_million script