Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

docs: remove unidock_ad4 in README #98

Merged
merged 1 commit into from
Mar 8, 2024
Merged
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 5 additions & 1 deletion unidock/README.md
Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@ make clang-format
### Using binary

Please download the latest binary of Uni-Dock at the assets tab of [the Release page](https://github.com/dptech-corp/Uni-Dock/releases).
Executable `unidock` supports vina and vinardo scoring functions, and `unidock_ad4` supports ad4 scoring function.
Executable `unidock` to dock.

After downloading, please make sure that the path to `unidock` is in your `PATH` environment variable.

Expand All @@ -69,7 +69,11 @@ After downloading, please make sure that the path to `unidock` is in your `PATH`
To launch a Uni-Dock job, the most important parameters are as follows:

- `--receptor`: filepath of the receptor (PDBQT)

(If you want to use `ad4` scoring function, you need to generate affinity maps first and use `--maps <mapdir/receptor_prefix>` instead of `--receptor`. The method to generate maps is in [here](https://autodock-vina.readthedocs.io/en/latest/docking_basic.html#optional-generating-affinity-maps-for-autodock-ff))

- `--gpu_batch`: filepath of the ligands to dock with GPU (PDBQT), enter multiple at a time, separated by spaces (" ")

- `--search_mode`: computational complexity, choose in \[*`fast`*, *`balance`*, and *`detail`*].

***Advanced options***
Expand Down