{"id":1043931,"date":"2024-12-31T13:10:23","date_gmt":"2024-12-31T05:10:23","guid":{"rendered":"https:\/\/docs.pingcode.com\/ask\/ask-ask\/1043931.html"},"modified":"2024-12-31T13:10:25","modified_gmt":"2024-12-31T05:10:25","slug":"python%e5%a6%82%e4%bd%95%e5%86%99%e7%9b%b8%e5%af%b9%e5%88%86%e5%ad%90%e8%b4%a8%e9%87%8f","status":"publish","type":"post","link":"https:\/\/docs.pingcode.com\/ask\/1043931.html","title":{"rendered":"python\u5982\u4f55\u5199\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf"},"content":{"rendered":"

\"python\u5982\u4f55\u5199\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\"<\/p>\n

\u8981\u5728Python\u4e2d\u8ba1\u7b97\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\uff0c\u53ef\u4ee5\u4f7f\u7528\u4e00\u4e9b\u73b0\u6709\u7684\u5e93\uff0c\u6bd4\u5982periodictable<\/code>\u5e93\u3002\u8fd9\u4e9b\u5e93\u5305\u542b\u4e86\u5143\u7d20\u7684\u76f8\u5bf9\u539f\u5b50\u8d28\u91cf\uff0c\u5e76\u53ef\u4ee5\u5e2e\u52a9\u4f60\u8ba1\u7b97\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u3002\u4f60\u53ef\u4ee5\u901a\u8fc7\u5b89\u88c5\u5e76\u4f7f\u7528\u8fd9\u4e9b\u5e93\u6765\u7b80\u5316\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u7684\u8ba1\u7b97\u3002<\/strong><\/p>\n<\/p>\n

\u4ee5\u4e0b\u662f\u4e00\u6bb5\u793a\u4f8b\u4ee3\u7801\uff0c\u6f14\u793a\u5982\u4f55\u4f7f\u7528periodictable<\/code>\u5e93\u6765\u8ba1\u7b97\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\uff1a<\/p>\n<\/p>\n

# \u5b89\u88c5 periodictable \u5e93<\/p>\n
!pip install periodictable<\/p>\n
import periodictable<\/p>\n
def calculate_molecular_mass(formula):<\/p>\n
    mass = 0<\/p>\n
    for element in formula:<\/p>\n
        symbol = element[0]<\/p>\n
        quantity = element[1]<\/p>\n
        mass += periodictable.elements.symbol(symbol).mass * quantity<\/p>\n
    return mass<\/p>\n
\u4f8b\u5982\uff0c\u8ba1\u7b97\u6c34 (H2O) \u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf<\/strong><\/h2>\n
water_formula = [('H', 2), ('O', 1)]<\/p>\n
water_mass = calculate_molecular_mass(water_formula)<\/p>\n
print(f"The molecular mass of H2O is {water_mass} g\/mol")<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u5728\u8fd9\u6bb5\u4ee3\u7801\u4e2d\uff0c\u6211\u4eec\u9996\u5148\u5b89\u88c5\u5e76\u5bfc\u5165\u4e86periodictable<\/code>\u5e93\u3002\u7136\u540e\u5b9a\u4e49\u4e86\u4e00\u4e2a\u51fd\u6570calculate_molecular_mass<\/code>\uff0c\u8be5\u51fd\u6570\u63a5\u6536\u5206\u5b50\u7684\u5316\u5b66\u5f0f\u5e76\u8fd4\u56de\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u3002\u5316\u5b66\u5f0f\u7531\u5143\u7d20\u7b26\u53f7\u548c\u6570\u91cf\u7684\u5143\u7ec4\u5217\u8868\u8868\u793a\u3002\u5728\u8ba1\u7b97\u8fc7\u7a0b\u4e2d\uff0c\u6211\u4eec\u904d\u5386\u5316\u5b66\u5f0f\u4e2d\u7684\u6bcf\u4e2a\u5143\u7d20\uff0c\u67e5\u627e\u5176\u76f8\u5bf9\u539f\u5b50\u8d28\u91cf\u5e76\u4e58\u4ee5\u6570\u91cf\uff0c\u6700\u540e\u5c06\u6240\u6709\u5143\u7d20\u7684\u8d28\u91cf\u76f8\u52a0\u5f97\u5230\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u3002<\/strong><\/p>\n<\/p>\n
\u8be6\u7ec6\u6b65\u9aa4\u5982\u4e0b\uff1a<\/strong><\/p>\n<\/p>\n
\u4e00\u3001\u5b89\u88c5\u5e76\u5bfc\u5165\u5fc5\u8981\u7684\u5e93<\/p>\n<\/p>\n
\u5728\u5f00\u59cb\u8ba1\u7b97\u4e4b\u524d\uff0c\u4f60\u9700\u8981\u786e\u4fdd\u5b89\u88c5\u5e76\u5bfc\u5165\u4e86\u7528\u4e8e\u5904\u7406\u5143\u7d20\u5468\u671f\u8868\u7684\u5e93\u3002\u5728\u8fd9\u4e2a\u4f8b\u5b50\u4e2d\uff0c\u6211\u4eec\u4f7f\u7528periodictable<\/code>\u5e93\u3002\u4f60\u53ef\u4ee5\u901a\u8fc7\u4ee5\u4e0b\u547d\u4ee4\u5b89\u88c5\uff1a<\/p>\n<\/p>\n
pip install periodictable<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u5b89\u88c5\u5b8c\u6210\u540e\uff0c\u4f60\u53ef\u4ee5\u5728Python\u811a\u672c\u4e2d\u5bfc\u5165\u8be5\u5e93\uff1a<\/p>\n<\/p>\n
import periodictable<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u4e8c\u3001\u5b9a\u4e49\u5206\u5b50\u7684\u5316\u5b66\u5f0f<\/p>\n<\/p>\n
\u4e3a\u4e86\u8ba1\u7b97\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\uff0c\u4f60\u9700\u8981\u5b9a\u4e49\u5206\u5b50\u7684\u5316\u5b66\u5f0f\u3002\u5316\u5b66\u5f0f\u53ef\u4ee5\u8868\u793a\u4e3a\u4e00\u4e2a\u5143\u7ec4\u5217\u8868\uff0c\u5176\u4e2d\u6bcf\u4e2a\u5143\u7ec4\u5305\u542b\u5143\u7d20\u7b26\u53f7\u548c\u6570\u91cf\u3002\u4f8b\u5982\uff0c\u5bf9\u4e8e\u6c34 (H2O)\uff0c\u5316\u5b66\u5f0f\u53ef\u4ee5\u8868\u793a\u4e3a\uff1a<\/p>\n<\/p>\n
water_formula = [('H', 2), ('O', 1)]<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u4e09\u3001\u7f16\u5199\u8ba1\u7b97\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u7684\u51fd\u6570<\/p>\n<\/p>\n
\u63a5\u4e0b\u6765\uff0c\u4f60\u53ef\u4ee5\u7f16\u5199\u4e00\u4e2a\u51fd\u6570\u6765\u8ba1\u7b97\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u3002\u8fd9\u4e2a\u51fd\u6570\u5c06\u904d\u5386\u5316\u5b66\u5f0f\u4e2d\u7684\u6bcf\u4e2a\u5143\u7d20\uff0c\u67e5\u627e\u5176\u76f8\u5bf9\u539f\u5b50\u8d28\u91cf\u5e76\u4e58\u4ee5\u6570\u91cf\uff0c\u7136\u540e\u5c06\u6240\u6709\u5143\u7d20\u7684\u8d28\u91cf\u76f8\u52a0\u3002\u4ee5\u4e0b\u662f\u4e00\u4e2a\u793a\u4f8b\u51fd\u6570\uff1a<\/p>\n<\/p>\n
def calculate_molecular_mass(formula):<\/p>\n
    mass = 0<\/p>\n
    for element in formula:<\/p>\n
        symbol = element[0]<\/p>\n
        quantity = element[1]<\/p>\n
        mass += periodictable.elements.symbol(symbol).mass * quantity<\/p>\n
    return mass<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u56db\u3001\u8ba1\u7b97\u5e76\u8f93\u51fa\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf<\/p>\n<\/p>\n
\u5b9a\u4e49\u597d\u51fd\u6570\u540e\uff0c\u4f60\u53ef\u4ee5\u4f7f\u7528\u5b83\u6765\u8ba1\u7b97\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u3002\u4f8b\u5982\uff0c\u8ba1\u7b97\u6c34 (H2O) \u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\uff1a<\/p>\n<\/p>\n
water_mass = calculate_molecular_mass(water_formula)<\/p>\n
print(f"The molecular mass of H2O is {water_mass} g\/mol")<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u901a\u8fc7\u4ee5\u4e0a\u6b65\u9aa4\uff0c\u4f60\u53ef\u4ee5\u8f7b\u677e\u5730\u4f7f\u7528Python\u8ba1\u7b97\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u3002\u4f60\u8fd8\u53ef\u4ee5\u6269\u5c55\u8fd9\u4e2a\u65b9\u6cd5\uff0c\u5904\u7406\u66f4\u590d\u6742\u7684\u5316\u5b66\u5f0f\uff0c\u751a\u81f3\u53ef\u4ee5\u7f16\u5199\u4e00\u4e2a\u89e3\u6790\u5316\u5b66\u5f0f\u7684\u51fd\u6570\uff0c\u4ece\u5b57\u7b26\u4e32\u8f93\u5165\u4e2d\u63d0\u53d6\u5143\u7d20\u7b26\u53f7\u548c\u6570\u91cf\u3002<\/p>\n<\/p>\n
\u4e94\u3001\u5904\u7406\u590d\u6742\u5316\u5b66\u5f0f<\/p>\n<\/p>\n
\u5982\u679c\u4f60\u9700\u8981\u5904\u7406\u66f4\u590d\u6742\u7684\u5316\u5b66\u5f0f\uff0c\u53ef\u4ee5\u7f16\u5199\u4e00\u4e2a\u89e3\u6790\u5316\u5b66\u5f0f\u7684\u51fd\u6570\uff0c\u4ece\u5b57\u7b26\u4e32\u8f93\u5165\u4e2d\u63d0\u53d6\u5143\u7d20\u7b26\u53f7\u548c\u6570\u91cf\u3002\u4f8b\u5982\uff0c\u4ee5\u4e0b\u662f\u4e00\u4e2a\u7b80\u5355\u7684\u89e3\u6790\u51fd\u6570\uff1a<\/p>\n<\/p>\n
import re<\/p>\n
def parse_formula(formula_str):<\/p>\n
    pattern = r'([A-Z][a-z]*)(\\d*)'<\/p>\n
    matches = re.findall(pattern, formula_str)<\/p>\n
    formula = []<\/p>\n
    for match in matches:<\/p>\n
        symbol = match[0]<\/p>\n
        quantity = int(match[1]) if match[1] else 1<\/p>\n
        formula.append((symbol, quantity))<\/p>\n
    return formula<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u8fd9\u4e2a\u51fd\u6570\u4f7f\u7528\u6b63\u5219\u8868\u8fbe\u5f0f\u4ece\u8f93\u5165\u5b57\u7b26\u4e32\u4e2d\u5339\u914d\u5143\u7d20\u7b26\u53f7\u548c\u6570\u91cf\uff0c\u5e76\u8fd4\u56de\u4e00\u4e2a\u5143\u7ec4\u5217\u8868\u3002\u4f8b\u5982\uff0c\u89e3\u6790\u6c34\u7684\u5316\u5b66\u5f0f\uff1a<\/p>\n<\/p>\n
water_formula = parse_formula('H2O')<\/p>\n
print(water_formula)<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u7136\u540e\uff0c\u4f60\u53ef\u4ee5\u4f7f\u7528\u4e4b\u524d\u5b9a\u4e49\u7684calculate_molecular_mass<\/code>\u51fd\u6570\u6765\u8ba1\u7b97\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\uff1a<\/p>\n<\/p>\n
water_mass = calculate_molecular_mass(water_formula)<\/p>\n
print(f"The molecular mass of H2O is {water_mass} g\/mol")<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u516d\u3001\u4f18\u5316\u548c\u6269\u5c55<\/p>\n<\/p>\n
\u4f60\u53ef\u4ee5\u8fdb\u4e00\u6b65\u4f18\u5316\u548c\u6269\u5c55\u8fd9\u4e2a\u65b9\u6cd5\uff0c\u5904\u7406\u5e26\u6709\u62ec\u53f7\u7684\u5316\u5b66\u5f0f\u3001\u591a\u79cd\u5143\u7d20\u7684\u5316\u5b66\u5f0f\u7b49\u3002\u4f8b\u5982\uff0c\u5904\u7406\u5e26\u6709\u62ec\u53f7\u7684\u5316\u5b66\u5f0f\u53ef\u80fd\u9700\u8981\u66f4\u590d\u6742\u7684\u89e3\u6790\u903b\u8f91\u3002\u4ee5\u4e0b\u662f\u4e00\u4e2a\u5904\u7406\u5e26\u6709\u62ec\u53f7\u7684\u5316\u5b66\u5f0f\u7684\u793a\u4f8b\uff1a<\/p>\n<\/p>\n
def parse_complex_formula(formula_str):<\/p>\n
    pattern = r'\\((.*?)\\)(\\d*)|([A-Z][a-z]*)(\\d*)'<\/p>\n
    matches = re.findall(pattern, formula_str)<\/p>\n
    formula = []<\/p>\n
    for match in matches:<\/p>\n
        if match[0]:<\/p>\n
            subformula = parse_complex_formula(match[0])<\/p>\n
            multiplier = int(match[1]) if match[1] else 1<\/p>\n
            for element in subformula:<\/p>\n
                formula.append((element[0], element[1] * multiplier))<\/p>\n
        else:<\/p>\n
            symbol = match[2]<\/p>\n
            quantity = int(match[3]) if match[3] else 1<\/p>\n
            formula.append((symbol, quantity))<\/p>\n
    return formula<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u8fd9\u4e2a\u51fd\u6570\u53ef\u4ee5\u5904\u7406\u5e26\u6709\u62ec\u53f7\u7684\u5316\u5b66\u5f0f\uff0c\u4f8b\u5982\u89e3\u6790\u786b\u9178 (H2SO4) \u7684\u5316\u5b66\u5f0f\uff1a<\/p>\n<\/p>\n
sulfuric_acid_formula = parse_complex_formula('H2SO4')<\/p>\n
print(sulfuric_acid_formula)<\/p>\n
sulfuric_acid_mass = calculate_molecular_mass(sulfuric_acid_formula)<\/p>\n
print(f"The molecular mass of H2SO4 is {sulfuric_acid_mass} g\/mol")<\/p>\n
<\/code><\/pre>\n<\/p>\n
\u901a\u8fc7\u8fd9\u4e9b\u6b65\u9aa4\uff0c\u4f60\u53ef\u4ee5\u5728Python\u4e2d\u8ba1\u7b97\u5404\u79cd\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\uff0c\u5e76\u5904\u7406\u7b80\u5355\u548c\u590d\u6742\u7684\u5316\u5b66\u5f0f\u3002\u4f7f\u7528\u73b0\u6709\u7684\u5e93\u548c\u81ea\u5b9a\u4e49\u51fd\u6570\u53ef\u4ee5\u5927\u5927\u7b80\u5316\u8fd9\u4e2a\u8fc7\u7a0b\uff0c\u4f7f\u5176\u66f4\u52a0\u9ad8\u6548\u548c\u51c6\u786e\u3002<\/p>\n<\/p>\n
\u76f8\u5173\u95ee\u7b54FAQs\uff1a<\/strong><\/h2>\n
 \u5982\u4f55\u4f7f\u7528Python\u8ba1\u7b97\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\uff1f<\/strong>
\u53ef\u4ee5\u901a\u8fc7\u7f16\u5199\u4e00\u4e2aPython\u7a0b\u5e8f\uff0c\u4f7f\u7528\u5b57\u5178\u6765\u5b58\u50a8\u4e0d\u540c\u5143\u7d20\u7684\u76f8\u5bf9\u539f\u5b50\u8d28\u91cf\uff0c\u5e76\u5229\u7528\u5b57\u7b26\u4e32\u89e3\u6790\u6765\u5904\u7406\u5206\u5b50\u5f0f\u3002\u9996\u5148\uff0c\u5b9a\u4e49\u4e00\u4e2a\u5305\u542b\u5143\u7d20\u7b26\u53f7\u548c\u5bf9\u5e94\u76f8\u5bf9\u539f\u5b50\u8d28\u91cf\u7684\u5b57\u5178\u3002\u63a5\u7740\uff0c\u89e3\u6790\u5206\u5b50\u5f0f\uff0c\u7d2f\u52a0\u5404\u4e2a\u5143\u7d20\u7684\u8d28\u91cf\uff0c\u6700\u7ec8\u5f97\u51fa\u5206\u5b50\u7684\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\u3002<\/p>\n
Python\u4e2d\u6709\u6ca1\u6709\u73b0\u6210\u7684\u5e93\u53ef\u4ee5\u8ba1\u7b97\u5206\u5b50\u8d28\u91cf\uff1f<\/strong>
\u662f\u7684\uff0cPython\u6709\u4e00\u4e9b\u73b0\u6210\u7684\u5e93\u53ef\u4ee5\u7528\u4e8e\u5316\u5b66\u8ba1\u7b97\uff0c\u6bd4\u5982RDKit<\/code>\u3001Open Babel<\/code>\u548cChemPy<\/code>\u3002\u8fd9\u4e9b\u5e93\u63d0\u4f9b\u4e86\u8ba1\u7b97\u5206\u5b50\u8d28\u91cf\u7684\u529f\u80fd\uff0c\u7528\u6237\u53ea\u9700\u8f93\u5165\u5206\u5b50\u5f0f\u5373\u53ef\u5f97\u5230\u7ed3\u679c\uff0c\u9002\u5408\u4e0d\u60f3\u81ea\u5df1\u7f16\u5199\u89e3\u6790\u4ee3\u7801\u7684\u7528\u6237\u3002<\/p>\n
\u5982\u4f55\u5904\u7406\u590d\u6742\u7684\u5206\u5b50\u5f0f\u4ee5\u8ba1\u7b97\u76f8\u5bf9\u5206\u5b50\u8d28\u91cf\uff1f<\/strong>
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