DeepCCS: command not found

[meatless-tim]

Hi, I recently wanted to try using DeepCCS.
I installed all the packages that you mentioned on my python environment according to your installation instructions.

Then I executed the installation command in the core path. After that, I added an .xlsx file named "input" in the interface path, with the first column being SMILES and the second column being Adducts.

When I executed "DeepCCS predict -i INPUT.xlsx", the system prompted me with "DeepCCS: command not found".

I checked that the Python version is 3.6.13 and all the relevant packages are also installed.

I can't find the problem, so I'm asking for your help on how to resolve it.

[plpla]

Hello!
The DeepCCS exec is located in the DeepCCS/interface/ directory.

[meatless-tim]

Hi, thank you for your replying. I run the DeepCCS under this folder DeepCCS/interface/ directory. I reinstalled all package in a new environment yesterday. But it still remind me DeepCCS: Not found. plpla ***@***.***>于2023年5月12日 周五23:10写道：

…

Hello! The DeepCCS exec is located in the DeepCCS/interface/ directory. — Reply to this email directly, view it on GitHub <#12 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AXBEXND3G2JRX2IJ2UTQZQ3XFZHG7ANCNFSM6AAAAAAX4NYFXA> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[plpla]

If you are using Windows, replace the DeepCCS command with command_line_tool.py

[meatless-tim]

I use the Linux. plpla ***@***.***>于2023年5月12日 周五23:17写道：

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If you are using Windows, replace the DeepCCS command with command_line_tool.py — Reply to this email directly, view it on GitHub <#12 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AXBEXNHM5LYIWP4TOT6TEV3XFZH63ANCNFSM6AAAAAAX4NYFXA> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[plpla]

The command_line_tool.py will also work with Linux. If you try:
python command_line_tool.py -h what do youy get?

[meatless-tim]

python command_line_tool.py -h it shows below usage: command_line_tool.py [-h] [--license] [--version] {predict,evaluate,compare,train} DeepCCS: CCS prediction from SMILES using deep neural network positional arguments: {predict,evaluate,compare,train} Available commands optional arguments: -h, --help show this help message and exit --license Show license --version Show version ： plpla ***@***.***>于2023年5月12日 周五23:27写道：

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The command_line_tool.py will also work with Linux. If you try: python command_line_tool.py -h what do youy get? — Reply to this email directly, view it on GitHub <#12 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AXBEXNAPDQ2BQD5XB4Z6QWDXFZJFFANCNFSM6AAAAAAX4NYFXA> . You are receiving this because you authored the thread.Message ID: ***@***.***>