diff --git a/unidock/README.md b/unidock/README.md index f07d304..5c378a0 100644 --- a/unidock/README.md +++ b/unidock/README.md @@ -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. @@ -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 ` 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***