https://blog.crucitti.xyz/posts/ Recent content in Posts on OTChem Hugo -- gohugo.io en-us Thu, 11 Jul 2024 00:00:00 +0000 https://blog.crucitti.xyz/posts/mmp-algorithms/ Thu, 11 Jul 2024 00:00:00 +0000 https://blog.crucitti.xyz/posts/mmp-algorithms/ Matched Molecular Pair (MMP) analysis has become a useful tool for examining and optimizing the properties and potency of compounds. Introduced by Kenny and Sadowski in 2005, an MMP consists of a pair of compounds that differ by a small, localized change, known as a transformation, while retaining the same maximum common substructure (MCS). This analysis helps correlate these structural changes with property alterations, such as biological activity, thereby facilitating the rationalization of structure-property relationships (SPR). https://blog.crucitti.xyz/posts/python-libraries/ Thu, 11 Jul 2024 00:00:00 +0000 https://blog.crucitti.xyz/posts/python-libraries/ Python is a powerful programming language widely used in various scientific fields, including chemistry. The versatility and efficiency of Python have led to the development of numerous libraries tailored for chemical data manipulation. These libraries assist in everything from cheminformatics to molecular dynamics and quantum chemistry. Below is an incomplete list of Python libraries that can be used to manipulate different types of chemical data and perform different kinds of operations and calculations.