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Existing computational tools for calculating the above parameters often have complex workflows and are not well-suited for high-throughput conditions. CalVSP is an open-source software for computing molecular volume, molecular surface area, and polar surface area. The software implements a grid-based algorithm that dynamically optimizes grid spacing via quantum chemical reference data to ensure precise parameter calculations. CalVSP was tested on 9489 3D molecular structures, and the results revealed a mean absolute percentage error of 1.25% (95% CI: 1.23\u20131.27%) for the molecular volume and 1.33% (95% CI: 1.31\u20131.35%) for the molecular surface area compared with the quantum chemical data. For the molecular polar surface area calculations, the mean absolute percentage error was 4.59% (95% CI: 4.16\u20135.04%) across the 388 tested molecular structures. The CalVSP written in the C programming language offers a lightweight and easy tool. It can be integrated with other molecular property prediction tools to increase computational accuracy and for large-scale molecular calculations.<\/jats:p>\n                  <jats:p>\n                    <jats:bold>Graphical Abstract<\/jats:bold>\n                  <\/jats:p>","DOI":"10.1186\/s13321-025-01120-2","type":"journal-article","created":{"date-parts":[[2025,12,29]],"date-time":"2025-12-29T14:24:38Z","timestamp":1767018278000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["CalVSP: a program for analyzing the molecular surface areas, volumes, and polar surface areas"],"prefix":"10.1186","volume":"17","author":[{"given":"Yuzhu","family":"Li","sequence":"first","affiliation":[]},{"given":"Daiju","family":"Yang","sequence":"additional","affiliation":[]},{"given":"Qingyi","family":"Shi","sequence":"additional","affiliation":[]},{"given":"Weidong","family":"Zhang","sequence":"additional","affiliation":[]},{"given":"Qingyan","family":"Sun","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2025,12,29]]},"reference":[{"key":"1120_CR1","doi-asserted-by":"publisher","first-page":"470","DOI":"10.1039\/B110143A","volume":"2","author":"AM Zissimos","year":"2002","unstructured":"Zissimos AM, Abraham MH, Barker MC et al (2002) Calculation of Abraham descriptors from solvent\u2013water partition coefficients in four different systems; evaluation of different methods of calculation. 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