From c5297f8acd4fbfbf1ac41133c6fc592b5149e9e1 Mon Sep 17 00:00:00 2001 From: "Jimmy C. Kromann" Date: Thu, 2 Jan 2025 21:55:01 +0100 Subject: [PATCH] Update README.rst --- README.rst | 23 ++++++++++++++--------- 1 file changed, 14 insertions(+), 9 deletions(-) diff --git a/README.rst b/README.rst index 92681b0..5174540 100644 --- a/README.rst +++ b/README.rst @@ -21,18 +21,23 @@ You have two molecules, A and B, and want to calculate the structural difference -.. list-table:: Title - :columns: 2 +.. list-table:: + :columns: 3 :header-rows: 1 - * - Figure - - Desc + * - A + - B + - C + * - |fig1.1| - - Nothing - * - |fig1.3| - - Centered - * - |fig1.3| - - Rotated + - |fig1.2| + - |fig1.3| + + * - RMSD = 2.8 + - RMSD = 0.8 + - RMSD = 0.2 + +**Figure 1**: **A** shows two molecules in space, unchanged. **B** shows the molecule re-centered (translated) ontop of eachother. **C** shows the molecules rotated to fit each other, with the true RMSD. .. |fig1.1| image:: https://raw.githubusercontent.com/charnley/rmsd/refs/heads/charnley/doc/notebooks/fig_rmsd_nothing.png