PyMOL 画小分子的静电势 (ESP)
'工具与前处理 - Open Babel 将原始 .mol2 文件转换为 .xyz 并补全氢原子(氢原子对 ESP 计算至关重要)。 bash 补氢并转换为 xyz obabel input.mol2 -h -oxyz -O molecule.xyz 确保分子在转换后保持正确的原子价态和完整的氢原子。
'工具与前处理 - Open Babel 将原始 .mol2 文件转换为 .xyz 并补全氢原子(氢原子对 ESP 计算至关重要)。 bash 补氢并转换为 xyz obabel input.mol2 -h -oxyz -O molecule.xyz 确保分子在转换后保持正确的原子价态和完整的氢原子。
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