feat(data): add MacrolactoneDB data directory with ml_id column
- Add MacrolactoneDB filtered datasets - Add ring12_20 and ring16 subdirectories with processed data - Add ml_id column as unique identifier (ML00000001 format) Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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data/MacrolactoneDB/Macrolactone_Filtered_16Ring_Active_435.csv
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data/MacrolactoneDB/Macrolactone_Filtered_16Ring_Active_435.csv
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data/MacrolactoneDB/README.md
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data/MacrolactoneDB/README.md
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website: https://macrolact.collaborationspharma.com/
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通过MacrolactoneDB页面筛选的结果并不准确，我限定16环，但是在下载的csv里面有14环的结果，所以还是要自己进行在筛选一遍。
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data/MacrolactoneDB/ring12_20/README.md
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data/MacrolactoneDB/ring12_20/README.md
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Your Filtered Macrolactone Database
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11036 compounds have been filtered from MacrolactoneDB based on your specified inputs.
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data/MacrolactoneDB/ring12_20/counts.txt
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data/MacrolactoneDB/ring12_20/counts.txt
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Target Organisms
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Homo sapiens 815
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Homo sapiens, None 180
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Plasmodium falciparum 161
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Hepatitis C virus, None 112
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Homo sapiens, Plasmodium falciparum 63
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Oryctolagus cuniculus 62
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Mus musculus 60
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Toxoplasma gondii 39
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Homo sapiens, Rattus norvegicus 27
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Mus musculus, Homo sapiens 24
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None, Rattus norvegicus 23
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Human immunodeficiency virus 1 20
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Hepatitis C virus 18
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Rattus norvegicus 17
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Homo sapiens, Sus scrofa 11
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Homo sapiens, Chlorocebus aethiops 10
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Serratia marcescens 9
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Escherichia coli 8
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Oryctolagus cuniculus, Homo sapiens 7
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Streptococcus pneumoniae 6
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Oryctolagus cuniculus, Staphylococcus aureus, Raoultella planticola, Bacillus subtilis, Mus musculus, Micrococcus luteus, None, Escherichia coli, Plasmodium falciparum, Streptococcus pneumoniae, Homo sapiens, Escherichia coli K-12, Toxoplasma gondii 6
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Plasmodium falciparum K1 5
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Bacillus anthracis 5
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Mus musculus, Homo sapiens, None 5
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Bacillus anthracis, Homo sapiens 4
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Candida albicans, Cryptococcus neoformans, Aspergillus fumigatus 4
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Mus musculus, None 4
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Plasmodium falciparum, Homo sapiens, None 4
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None, Homo sapiens, Plasmodium falciparum 3
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Bacillus subtilis, Homo sapiens 3
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Oryctolagus cuniculus, Homo sapiens, None 3
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Sus scrofa, Mus musculus, None, Plasmodium falciparum, Homo sapiens, Rattus norvegicus 2
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Homo sapiens, None, Rattus norvegicus 2
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Cryptococcus neoformans 2
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Homo sapiens, None, Chlorocebus aethiops 2
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Staphylococcus aureus 2
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Candida albicans, Cryptococcus neoformans, Mycobacterium intracellulare, Aspergillus fumigatus 2
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Mus musculus, None, Human immunodeficiency virus 1 2
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Escherichia coli (strain K12) 2
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Plasmodium falciparum 3D7, Homo sapiens 2
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Aspergillus fumigatus 1
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Sus scrofa 1
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Saccharomyces cerevisiae S288c, Human immunodeficiency virus 1, Human herpesvirus 1, Plasmodium falciparum, None, Homo sapiens, Rattus norvegicus 1
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Hepatitis C virus, Homo sapiens, None 1
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Plasmodium falciparum 3D7 1
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Bacillus subtilis 1
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Mus musculus, Homo sapiens, None, Saccharomyces cerevisiae 1
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Chlorocebus aethiops 1
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Homo sapiens, Escherichia coli K-12, None 1
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Hepatitis C virus, Homo sapiens, None, Rattus norvegicus 1
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None, Homo sapiens, Human herpesvirus 1 1
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Homo sapiens, None, Trypanosoma brucei brucei 1
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Homo sapiens, None, Cryptococcus neoformans 1
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Homo sapiens, Rattus norvegicus, Human immunodeficiency virus 1 1
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None, Plasmodium falciparum, Escherichia coli, Streptococcus pneumoniae, Naegleria fowleri, Homo sapiens, Streptococcus, Toxoplasma gondii 1
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Giardia intestinalis, Trypanosoma cruzi, Equus caballus, Bos taurus, Mus musculus, None, Plasmodium falciparum, Chlorocebus aethiops, Homo sapiens 1
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Plasmodium falciparum NF54, Trypanosoma cruzi, Trypanosoma brucei rhodesiense, Rattus norvegicus 1
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None, Homo sapiens, Plasmodium falciparum K1, Plasmodium falciparum 1
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Saccharomyces cerevisiae S288c, Homo sapiens, None, Saccharomyces cerevisiae, Phytophthora sojae 1
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Bacillus subtilis, Homo sapiens, Schistosoma mansoni, Saccharomyces cerevisiae, Giardia intestinalis 1
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Streptococcus, Homo sapiens, None 1
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Mus musculus, Homo sapiens, Rattus norvegicus 1
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Homo sapiens, Spinacia oleracea 1
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Human immunodeficiency virus 1, Mus musculus, None, Hepatitis C virus, Homo sapiens, Rattus norvegicus 1
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None, Plasmodium falciparum, Trypanosoma brucei rhodesiense 1
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Hepatitis C virus, None, Rattus norvegicus 1
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Homo sapiens, Equus caballus 1
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Plasmodium falciparum NF54, Trypanosoma cruzi, Trypanosoma brucei rhodesiense 1
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Schistosoma mansoni, Influenza A virus 1
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Leishmania chagasi, Trypanosoma cruzi 1
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Candida albicans, Cryptococcus neoformans 1
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None, Plasmodium falciparum 1
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Caenorhabditis elegans 1
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Bos taurus, Sus scrofa 1
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Plasmodium falciparum, Enterococcus faecium 1
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Homo sapiens, Gallus gallus 1
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Homo sapiens, Escherichia coli 1
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Plasmodium falciparum, Homo sapiens, None, Rattus norvegicus, Schistosoma mansoni 1
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Homo sapiens, None, Influenza A virus 1
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Mycobacterium tuberculosis, None 1
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Escherichia coli, Homo sapiens, Toxoplasma gondii, None, Streptococcus pneumoniae 1
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Bacillus subtilis, Oryctolagus cuniculus, Homo sapiens, Schistosoma mansoni, Giardia intestinalis 1
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Homo sapiens, None, Rattus norvegicus, Escherichia coli O157:H7 1
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Giardia intestinalis, Schistosoma mansoni, Mus musculus, None, Homo sapiens, Saccharomyces cerevisiae 1
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Trypanosoma cruzi 1
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Influenza A virus 1
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Escherichia coli K-12 1
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Human herpesvirus 4 (strain B95-8) 1
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data/MacrolactoneDB/ring12_20/processed_embedding_small.csv
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data/MacrolactoneDB/ring12_20/processed_embedding_small.csv
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data/MacrolactoneDB/ring12_20/temp.csv
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data/MacrolactoneDB/ring12_20/temp.csv
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data/MacrolactoneDB/ring12_20/umap_visualization_small.png
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data/MacrolactoneDB/ring12_20/umap_visualization_small.png
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data/MacrolactoneDB/ring16/temp.csv
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data/MacrolactoneDB/ring16/temp.csv
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data/MacrolactoneDB/ring16/temp.sdf
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data/MacrolactoneDB/ring16/temp.sdf
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