From 9766f0a3b4f798268d3c9b94b9f20f9d4b7363f4 Mon Sep 17 00:00:00 2001 From: ZhouGengmo <2015201981@ruc.edu.cn> Date: Mon, 15 Jul 2024 10:00:17 +0800 Subject: [PATCH] fix optional import and typo (#249) Co-authored-by: zhougengmo --- unimol/unimol/utils/conformer_model.py | 2 +- unimol_docking_v2/README.md | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/unimol/unimol/utils/conformer_model.py b/unimol/unimol/utils/conformer_model.py index 50c12ed..139a979 100644 --- a/unimol/unimol/utils/conformer_model.py +++ b/unimol/unimol/utils/conformer_model.py @@ -12,7 +12,7 @@ import argparse import warnings from docking_utils import rmsd_func -from typing import List +from typing import List, Optional warnings.filterwarnings(action="ignore") diff --git a/unimol_docking_v2/README.md b/unimol_docking_v2/README.md index c704a0a..2068c87 100644 --- a/unimol_docking_v2/README.md +++ b/unimol_docking_v2/README.md @@ -2,8 +2,8 @@ Uni-Mol Docking V2 =================================================================== [![arXiv](https://img.shields.io/badge/arXiv-2405.11769-00ff00.svg)](https://arxiv.org/abs/2405.11769) ![Static Badge](https://img.shields.io/badge/Bohrium_Apps-Uni--Mol_Docking_V2-blue?link=https%3A%2F%2Fbohrium.dp.tech%2Fapps%2Funimoldockingv2) -

-

Uni-Mol Docking V2 Bohrium App Interface

+

+

Uni-Mol Docking V2 Bohrium App

We update Uni-Mol Docking to Uni-Mol Docking V2, which demonstrates a remarkable improvement in performance, accurately predicting the binding poses of 77+% of ligands in the PoseBusters benchmark with an RMSD value of less than 2.0 Å, and 75+\% passing all quality checks. This represents a significant increase from the 62% achieved by the previous Uni-Mol Docking model. Notably, our Uni-Mol Docking approach generates chemically accurate predictions, circumventing issues such as chirality inversions and steric clashes that have plagued previous ML models. @@ -43,7 +43,7 @@ Results | DiffDock | 37.9 |71.76 | | UMol | 45| - | | Vina | 52.3 | 57.65 | -| Uni-Mol Docking | 58.9 | 82.35 | +| Uni-Mol Docking | 62.4 | 82.35 | | AlphaFold latest | 73.6 | - | | **Uni-Mol Docking V2** | **77.6** | **95.29**|