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fb16dfecae
Commit b7f05445c0 has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner)
20 lines
731 B
Plaintext
20 lines
731 B
Plaintext
Open source toolkit for cheminformatics.
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Features:
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* Input/Output: SMILES/SMARTS, SDF, TDT, SLN 1, Corina mol2 1, PDB,
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sequence notation, FASTA (peptides only), HELM (peptides only)
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* Substructure searching
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* Canonical SMILES
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* Chirality support (i.e. R/S or E/Z labeling)
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* Chemical transformations (e.g. remove matching substructures)
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* Chemical reactions
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* Molecular serialization (e.g. mol <-> text)
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* 2D depiction, including constrained depiction
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* Fingerprinting: Daylight-like, atom pairs, topological torsions,
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Morgan algorithm, "MACCS keys", extended reduced graphs, etc.
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* Similarity/diversity picking
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* Gasteiger-Marsili charges
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* Bemis and Murcko scaffold determination
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* Salt stripping
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* Functional-group filters
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