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1.3 ·Ö×ÓÖ¸ÎƵÄÀà±ðºÍÌصã
2. ·Ö×ÓÃèÊö·û/Ö¸ÎƼÆËãÈí¼þ
2.1 ·Ö×Ó±íʾ·½·¨ºÍ¸ñʽ
2.1.1 SMILES£¬SMARTS£¬SDF, MOL, MOL2, PDB
2.1.2 JEM Editor, Chemdoodle, ChemAxon, ChemDraw, DrugBank
2.2 RDKit¼ò½é¼°»·¾³²¿Êð
2.3 RDKitÖÐÈçºÎ²Ù×÷·Ö×Ó
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2.8 ChemDes¼ÆËã·Ö×ÓÃèÊö·ûºÍ
2.9 ChemDes¼ÆËã·Ö×ÓÖ¸ÎÆ
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2.11 ChemDesÖеķÖ×ÓÓÅ»¯
2.12 PyBioMed ¼ò½é»·¾³²¿Êð
2.13 PyBioMed »ñÈ¡·Ö×Ó
2.14 PyBioMed ¼ÆËã·Ö×ÓÃèÊö·û
2.15 PyBioMed ¼ÆËã·Ö×ÓÖ¸ÎÆ
2.16 PyBioMed ¼ÆËãµ°°×ÖÊÃèÊö·û
2.17PyBioMed ¼ÆËãºËËáÃèÊö·û
2.18 PyBioMed ¼ÆËãÏ໥×÷ÓÃÃèÊö·û
3. ½á¹¹Ô¤´¦ÀíºÍÊý¾ÝÔ¤´¦Àí
3.1 PyBioMed½á¹¹Ô¤´¦Àí
3.2 ChemSAR½á¹¹Ô¤´¦Àí
3.3 KNIME ½á¹¹Ô¤´¦Àí
3.4 ExcelÊý¾ÝÔ¤´¦Àí¼°×¢ÒâµÄÎÊÌâ
3.5 KNIMEÊý¾ÝÔ¤´¦Àí
3.6 Pandas»·¾³ÅäÖÃÒÔ¼°»ù±¾²Ù×÷
3.6 sklearnÊý¾ÝÔ¤´¦Àí
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5. KNIMEÈí¼þ½éÉÜ
5.1 KNIMEÈí¼þÌØÉ«ºÍ½çÃæ
5.2 KNIMEÈí¼þ¹¹½¨»ù±¾¼ÆËãÈÎÎñ
5.3 KNIMEÈí¼þÉçÇøÖ§³Ö
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8. ADMET½éÉÜ
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9. KNIMEÈí¼þ¹¹½¨ADMETÄ£ÐÍ
9.1 KNIMEÈí¼þÅäÖÃÏà¹Ø²å¼þ
9.2 caco-2ϸ°ûÉø͸ÐÔÊý¾Ý¸ÅÀÀ
9.3 ½á¹¹Ô¤´¦Àí
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9.7 RNNÄ£Ð͹¹½¨ÒÔ¼°¼òµ¥³¬²ÎÊýµ÷Õû
10. ADMET¼ÆËãÈí¼þºÍʵ²Ù
10.1 ADMETlab£¨v1.0 Óëv2.0£©¼ÆËãƽ̨ʹÓÃ
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11.2 Ö¸ÎƺÍÏàËÆÐÔ¶ÈÁ¿¼ÆËã
11.3 Swiss-SimilarityÏàËÆÐÔËÑË÷
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13.1 µ°°×ÖÊÔ¤´¦Àí
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14. ADMETÆÀ¹À
14.1 ADMETlab¼ÆËã²¢ÆÀ¹À
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