MOFUN: a Python package for molecular find and replace-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

MOFUN: a Python package for molecular find and replace

Published:2022 Issue:5 Volume:1 Page:679-688
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Boone Paul¹^ORCID,Wilmer Christopher E.¹²³^ORCID

Affiliation:

1. Department of Chemical and Petroleum Engineering, University of Pittsburgh, 3700 O'Hara Street, Pittsburgh, Pennsylvania 15261, USA

2. Department of Electrical and Computer Engineering, University of Pittsburgh, 3700 O'Hara Street, Pittsburgh, Pennsylvania 15261, USA

3. Clinical and Translational Science Institute, University of Pittsburgh, 3700 O'Hara Street, Pittsburgh, Pennsylvania 15261, USA

Abstract

MOFUN is an open-source Python package that can find and replace molecular substructures in a larger, potentially periodic, system.

Funder

U.S. Department of Energy

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2022/DD/D2DD00044J

Reference25 articles.

1. Design and synthesis of an exceptionally stable and highly porous metal-organic framework

2. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

3. Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules

4. molSimplify: A toolkit for automating discovery in inorganic chemistry

5. QChASM : Quantum chemistry automation and structure manipulation

Cited by 6 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Use of molecular simulation to design modification of a chromium‐based MOF for adsorptive removal of inhalation anaesthetic agents;The Canadian Journal of Chemical Engineering;2024-08-30

2. The Impact of Missing Linker Defects in UiO-66 on Adsorption and Diffusion of Isopropyl Alcohol;The Journal of Physical Chemistry C;2024-08-07

3. PHAHST Potential: Modeling Sorption in a Dispersion-Dominated Environment;Journal of Chemical Theory and Computation;2024-06-18

4. Ultrathin UiO-66-NH2 polycrystalline membrane for CO2/CH4 separation;Carbon Capture Science & Technology;2024-06

5. On the shoulders of high-throughput computational screening and machine learning: Design and discovery of MOFs for H2 storage and purification;Materials Today Energy;2023-12

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号京ICP备18003416号-3