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@ZhouGengmo
ZhouGengmo / Readme.md
Last active September 6, 2025 00:02
rdkit-clustering-conformation-generation

Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation?

[arXiv]

Authors: Gengmo Zhou, Zhifeng Gao, Zhewei Wei, Hang Zheng, Guolin Ke

We revisit the benchmark after simple traditional algorithms beat deep learning methods in conformation generation.

Data

@KotorinChunChun
KotorinChunChun / kccExtScience.bas.vba
Created October 31, 2020 05:13
選択中のセルの化学式の書式を整えるVBAマクロ
Rem 選択中のセルの化学式の書式を整えるVBAマクロ
Sub 選択範囲の化学式の書式を整える()
Dim MyRange As Range
Dim i As Integer
Dim s2 As String, s3 As String
Dim PHflg As Boolean
For Each MyRange In Selection
For i = 2 To Len(MyRange.Text)
s2 = Mid(MyRange.Text, i - 1, 2)
#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
From KERAS package
Fairly basic set of tools for real-time data augmentation on image data.
Can easily be extended to include new transformations,
new preprocessing methods, etc...
"""
@PurpleBooth
PurpleBooth / README-Template.md
Last active October 14, 2025 10:13
A template to make good README.md

Project Title

One Paragraph of project description goes here

Getting Started

These instructions will get you a copy of the project up and running on your local machine for development and testing purposes. See deployment for notes on how to deploy the project on a live system.

Prerequisites