From 37f161ff90d2c772fb7aa075ec06b98f23d5f9cf Mon Sep 17 00:00:00 2001 From: AMW Arch Date: Fri, 13 Jun 2025 11:16:04 -0400 Subject: [PATCH] installation updates --- README.md | 3 +++ environment.yml | 3 +-- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 7ff0bc3..01f5a0e 100644 --- a/README.md +++ b/README.md @@ -39,6 +39,9 @@ git clone git@github.com:davidkastner/quantumPDB.git ### Creating python environment All the dependencies can be loaded together using the prebuilt environment.yml file. Compatibility is automatically tested for python versions 3.8 and higher. +If you are using MODELLER, you must register for a MODELLER license key +[here](https://salilab.org/modeller/registration.html) and set the environment +variable KEY_MODELLER prior to installing the python environment. If you are only going to be using the package run: ```bash cd quantumPDB diff --git a/environment.yml b/environment.yml index 525e6dd..cb67f4b 100644 --- a/environment.yml +++ b/environment.yml @@ -7,7 +7,6 @@ dependencies: - python=3.8 - biopython - click - - importlib - matplotlib - modeller - numpy @@ -18,4 +17,4 @@ dependencies: - scikit-learn - scipy - seaborn - - tqdm \ No newline at end of file + - tqdm