fix for 3.1

breakthewall · breakthewall · commit cf7270576a62 · 2025-07-31T00:46:04.000+02:00
diff --git a/rr_cache/data/cache_mnx3.1.json b/rr_cache/data/cache_mnx3.1.json
@@ -7,18 +7,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "cid_strc.json.gz",
-            "fingerprint": "38c8bc53bf6febeacd6e334002728be8f13c30a5485b1c55581e13f82728712bd28792497bdc3256d46407e253f3df03166a6a425480bcc7fa16a05130f9ddf7"
-        }
-    },
-    "cid_name": {
-        "deps": {
-            "attr_deps": ["deprecatedCID_cid"],
-            "file_deps": ["compounds.tsv.gz", "chem_prop.tsv"]
-        },
-        "file": {
-            "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
-            "name": "cid_name.json.gz",
-            "fingerprint": "a61916f9438939d115ca4a6af98d609ec0f14a3f0936a4550b610225016ed64cd1ad239d10b85029144fba7921ef7dcae22495deafc6aef195ba23d8c87f0361"
+            "fingerprint": "ecd2111d08694cc64702991774722ecb110f82cb310969ae5c4844fd8d2a39340084eeca7d6e409b718594ec998d19f63c2129657bb8299a2799d321750dfc91"
         }
     },
     "cid_xref": {
@@ -29,7 +18,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "cid_xref.json.gz",
-            "fingerprint": "e420a269b4204c2c232a13ea673ad4b107685a19120987578105b7bc3fc6adc3af11611c74da5e18364cf511b2b0bf0a1639e6ed53972f3bc0dc6487f270372a"
+            "fingerprint": "eb1c9aee49b1fdbe873c7d7f5c6af5f706ff06476c5e69c6c0fa5350c2b516e589881874b8139b091e6cad5dbe363c2a052cbcdfe550e490d3bd87da1b2fabd4"
         }
     },
     "chebi_cid": {
@@ -40,7 +29,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "chebi_cid.json.gz",
-            "fingerprint": "c05bc081af14060c3768f98089d950861ccbed5cf7e5f90f4c3440687c22de6c1eea8f724aad83bf7b5b2e0cc95231306ca85eae97d1eb40134681d4c718eb0f"
+            "fingerprint": "ec34816a8a9919f86d175990e303dd37e666946a2204ab550c41840c52ef3897a3ca7755ddf5d9bf031a2fa002156d85992774b62b066803f76a7d6c9e5c8eac"
         }
     },
     "rr_reactions": {
@@ -51,7 +40,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "rr_reactions.json.gz",
-            "fingerprint": "ae5b53c97618f5ed698982b630c9b7806c7755a679cbaa03ce09c490023499cafbd4446b57ec323d42f61056d7624dfe99e8680b1aeb5f163731016da37e1a3c"
+            "fingerprint": "1ef37066d168307429eff4901cfc4db82795d13879260204f2b32399c9b0621fb0d934322a3fd3bde145b0273b76e4d7c1bb34d641b90165403308bde68fddef"
         }
     },
     "inchikey_cid": {
@@ -62,7 +51,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "inchikey_cid.json.gz",
-            "fingerprint": "1f9fe3827630d1a06cbea9f10f584404957f85b13a51ae9f67e501d50911eb97d4b220a556597e70c3a441c0b51dd1b7ab1cbae22aeecd634654949b0fb647f2"
+            "fingerprint": "4e4fa0e2c5648f5ae1df80be8201afd0611ee415a0abfacae5ab91f74aca5c3bf48f811e8ee0706bd869a2d09ccdb0d9f3cc411b980ee05ff1dc72378fcf808c"
         }
     },
     "comp_xref": {
@@ -73,7 +62,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "comp_xref.json.gz",
-            "fingerprint": "5c4705351a6649f86e275ba3093c3e87ad68f92e4a6cd1da9832e541d42247a309438e4382104cf141e0abd6781f04e0b6d4cadedd148ceae629d1537dcce338"
+            "fingerprint": "f2fa0394c0a93d00ee2cc479ad9abb6956f8c44e8ef726271fba799054df4910c5eeadd972cf09bcd7525a8c090d855e53df6bc91529e305cd0429aa498f8118"
         }
     },
     "deprecatedCID_cid": {
@@ -84,7 +73,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "deprecatedCID_cid.json.gz",
-            "fingerprint": "72b8919a8402fba900f485394a0e2c764635313e1c4632152378b0d3cd052d64ad78c32427c0d205a9b274c4bb917082160763e1f36983cfc5e09c7621092890"
+            "fingerprint": "8d288871066fee85318be59b9d76bdebcfbb3b057fb5bd23f4448b3309c48cd8898fd8b9ea088a24272899b444c488d6632016908fc1dbac0e4c36c6252901f5"
         }
     },
     "deprecatedRID_rid": {
@@ -95,7 +84,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "deprecatedRID_rid.json.gz",
-            "fingerprint": "ee0b3f533017dc17a3a27cd7ed543f581b5e10d9a16ac02c5279b735b888a49c8fea65e911cbda77ce2a25c568ceb2d27aaa966ecb2fb84ce57bd5f2816d8778"
+            "fingerprint": "e984e271debdf70686bb043129c02db79e1ed200170c6d14c3d5f6dcf5d094a373ea7efa074336ebd94fc38608424e6d78814f815814d7cc01006a4eb596ec78"
         }
     },
     "deprecatedCompID_compid": {
@@ -106,7 +95,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "deprecatedCompID_compid.json.gz",
-            "fingerprint": "57abdc35553f5c9f9929c72cc0159c99a679131c5f683922858f32f6e391ede08e0f45f095ad55f4d6bbc209e75cc870edef01416c0252d39ff147186efb9edc"
+            "fingerprint": "5e1a1152d15b4f5f2a3cc130291703e56022e69f0b0aa739e60c16bfbc6045182e3efc99f88656f608b57c8d9bc402b5c3c523bfb2bac82fd78686333ce7d0f1"
         }
     },
     "template_reactions": {
@@ -117,7 +106,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_3.1/",
             "name": "template_reactions.json.gz",
-            "fingerprint": "65a04f098c94759347d1aa099ddfc960adaea226cb7c67372de9cf3f9f3f5a5173ce3fe0aee7ae7cc022ba7a729b6d781ef367808b2ee53bdb0a4c88de7dd97a"
+            "fingerprint": "dd626073f06f3cd91352eed111080b9ece4ca67cc954917f7377e537fb99b11d587ccfbc1f9510627fe0a50f5ca5eccbf881af6d152764ed2df498811d7fbcb2"
         }
     }
 }
diff --git a/rr_cache/data/cache_mnx4.4.json b/rr_cache/data/cache_mnx4.4.json
@@ -7,7 +7,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "cid_strc.json.gz",
-            "fingerprint": "1bebec6cb9a30497c1b1ce4ac095f00c111035b6b2b82aa33678f11ef545efcc0b1f0408c83e82e4c89ce0da890f09fa5ffb1938ca3fc99085412e34b54a4bd8"
+            "fingerprint": "3f832b86c3cb154748f504a365e227b8b12d6020bcc8649815b78a41cd7c3e53f8ed45c6742bbf5ab6b6968aa530f6b70b091c84d93dd79bd7b85a28f64886a5"
         }
     },
     "cid_name": {
@@ -18,7 +18,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "cid_name.json.gz",
-            "fingerprint": "0e40e9ac29770911c90b00feda4b86d91e214b9d6b5a61b065d55da6e43270e063759347b2b70702ffb75882b631146d89fe21558120474c0e0e21a4927a0f35"
+            "fingerprint": "2393323d9ceb0a68a5bb512903a223a9924e02058805c308d48d066411a590ade41de6613d113cbe742cdf060859ec67f655f483accaf62b276b0d924d75f23c"
         }
     },
     "cid_xref": {
@@ -29,7 +29,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "cid_xref.json.gz",
-            "fingerprint": "afdc4f8aa3ec32d14204ef3e13f8330c4a761cdcb319de733130e5191d1e73c40a28758c14c08c7316f76eea9315bc277265cb565642bf9c6a0c031081bebc70"
+            "fingerprint": "a81c5217769bb1d83ebe8d1905cfec453f23837ad85c22a30710629d434ffcc878431cc3cc7f48a3cf70f9cf45647361a9e45cd89dca7403d1254663a82de6bc"
         }
     },
     "chebi_cid": {
@@ -40,7 +40,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "chebi_cid.json.gz",
-            "fingerprint": "7d433c00a5a2e7ac1c3faf22cccfd1c2cff3693bea63ff9b611a19f51684fdd8da34fd77bb53b620d3cb15fe24e02eea8f604046357c0260b312f0a2cbf3f6ed"
+            "fingerprint": "eb0b65094b2c453d71b9996e0d0533b6b6768665b7c7142363c8d7d4c7b7f85fdc6731c54047bb6418a1ce559fb5b67300760aba4c5f5155967bdd3f06c67c68"
         }
     },
     "rr_reactions": {
@@ -51,7 +51,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "rr_reactions.json.gz",
-            "fingerprint": "6b435f284b957506230e1c318d0ec32a38e20b38c112b24fa4d1d3f145937b8a96830a1a3ae28224bc054ba647e75525c338874744524c1f324f4db51a2d4f8c"
+            "fingerprint": "aefdd1752e0628a4c9830381feb7736dffc25392e65ee54e11ee24ddfe090388a5ce71d8b18a23ebd26aae620c5ee973232612d3d829cb5f9a3f6f9afa106729"
         }
     },
     "inchikey_cid": {
@@ -62,7 +62,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "inchikey_cid.json.gz",
-            "fingerprint": "bcdc441c6b14641ad0516e2704bd3f9267e28ff83fb7fdff6d9a5af0218872c2dcff2c06093800910ad84e4cb07cbfd2e380777ce6268ca09e784428a6388efd"
+            "fingerprint": "efaa75efbaaed1629593bacf676003eafef5a8e75598fc84d281e7d8735f2f0db50fdb6556f269a27c383da5b5d08ec509cfe5df68816c1f29d52302fe62e490"
         }
     },
     "comp_xref": {
@@ -73,7 +73,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "comp_xref.json.gz",
-            "fingerprint": "22fd66c053d137d8afa56cbf844ef187ecff27e618dec6ce1396096fe3384e68b69607dd412e3f524a5893ce8b266e1778f2a946dab092ec4174d75b8cae8de9"
+            "fingerprint": "fe3036a082b0e5f2239e46496c0b421a5ac96e5d411114af5a1e0442aed1f41c8566f8b499adc48d80dbbbdfacee066e49205daf4327c13f263d6166be4502ac"
         }
     },
     "deprecatedCID_cid": {
@@ -84,7 +84,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "deprecatedCID_cid.json.gz",
-            "fingerprint": "7bb9d921a7db3507ad34d228e0357934ba5c9e7c613148247c30a5534d32ba61a860686a1737bc08eb1005e3a077b7c1f9a467cb0ff3552791ac0ed4dde58aed"
+            "fingerprint": "f272ad7491a103cd1f7f45261a4eadf30b7e0974da165db2230c0546174cc17634b7ce5be8990c6ea50a6c74e5df26a69aab9af96d7e66af72c3328d19a7a857"
         }
     },
     "deprecatedRID_rid": {
@@ -95,7 +95,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "deprecatedRID_rid.json.gz",
-            "fingerprint": "e1ad41d15f4456f4670c62adeccbc13bf8a90e6be2719e71994064b80618adc49a8a6d8ddadfbbe1a7a1c62e8a3dfadaa593b30c16557beb14deee7b0e273449"
+            "fingerprint": "eca85927ac250632bcd08d015080f57bf11c1906e5599aadd9168cea55053a231551709423ff990837c4d549101cb2a0378367c3d12a54aabcb6657360610910"
         }
     },
     "deprecatedCompID_compid": {
@@ -106,7 +106,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "deprecatedCompID_compid.json.gz",
-            "fingerprint": "2cac53e89f9e349b9afbf7f67e36b44bd614ce1dfcdcab0d66fcb1284a53ddd1080df9e40171befcbb60007fb2f40c961012e2286d2466524ff55007a0907fa5"
+            "fingerprint": "af88f7ea64fc74100883c5dbc8559d5758169a5c76f42bfb65e94558530fc08c66cef101246c96643cc0d1195e8eddc04df001b650949d2b9c6a59a5a3044440"
         }
     },
     "template_reactions": {
@@ -117,7 +117,7 @@
         "file": {
             "url": "https://gitlab.com/breakthewall/rrCache-data/-/raw/master/cache/mnx_4.4/",
             "name": "template_reactions.json.gz",
-            "fingerprint": "5466054797619d450bebb51ec2ade543f2eade90990ef423bb57f8b70c4e479c13637f50a04b1c314b8505f1bf263268d9d73bd73934c1a5120eb0849ef0aaea"
+            "fingerprint": "3c5639ef9eeedddfe755e6b6700c68270cd1d984a62477e8d3529a7cd3017ca6061b2acba895ed4a28bd67944f71b13df987f45a7fbbc339b4fa9fe0df0b2e42"
         }
     }
 }
diff --git a/rr_cache/data/input_cache.json b/rr_cache/data/input_cache.json
@@ -31,7 +31,7 @@
         }
     },
     "misc": {
-        "url": "https://gitlab.com/breakthewall/rrcache-data/-/raw/master/",
+        "url": "https://gitlab.com/breakthewall/rrcache-data/-/raw/master/input_cache/mnx_3.1/",
         "files": {
             "MNXM_replacement_20190524.csv": "0ffd5da832f9be057b19ca6a813a5ed3f53d7b6c247513f117450a63f5b34deb86de68ecbb5ed765ac6c3417f8976c4e39590a4dd18275351a076de863e6bfa9"
         }
diff --git a/rr_cache/data/input_cache_basf.json b/rr_cache/data/input_cache_basf.json
@@ -0,0 +1,15 @@
+{
+    "rr2": {
+        "url": "",
+        "files": {
+            "rules_rall_rp3_format.tsv.gz": "ae55f27693d0529f5ac6fe7a569e9a48be45d133c0d5ff3febad523e7c838498920592ebd49cabb2d797a8659b6d6d7c7b51d9a0ffa3b4b32062475bc5ca7553"
+        }
+    },
+    "rr2more": {
+        "url": "",
+        "files": {
+            "compounds_basf.tsv.gz":    "ca1509abcee40cfb406e3f16412cea58441a846431c70b7f1ef4ead209506e2c0d3ced70a5e4bcd814748cf70390ac09e2ce171ed5a8a04d43a5ce4a42a6abe2",
+            "rxn_recipes_basf.tsv.gz":  "e7f79bc1a2fd7bbea9f63e65626f3e801a8e69f67f5e36e2614685527a816f127e3404396a3fd4aeae0bb8689e7f89c6dac5fe502cc2f638ef014e58ab8670bb"
+        }
+    }
+}
diff --git a/tests/data/compounds_mnx3.1.json b/tests/data/compounds_mnx3.1.json
@@ -1,7 +1,7 @@
 {
     "MNXM2": {
         "formula": "H2O",
-        "smiles": "O",
+        "smiles": "[H]O[H]",
         "inchi": "InChI=1S/H2O/h1H2",
         "inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
         "cid": "MNXM2",
diff --git a/tests/data/metrics_mnx3.1.json b/tests/data/metrics_mnx3.1.json
@@ -3,36 +3,32 @@
         "length": 123835,
         "file_size": 2786801
     },
-    "cid_name": {
-        "length": 691481,
-        "file_size": 55787548
-    },
     "cid_strc": {
-        "length": 655684,
+        "length": 694316,
         "file_size": 296896910
     },
     "cid_xref": {
-        "length": 691494,
+        "length": 694321,
         "file_size": 88383985
     },
     "comp_xref": {
         "length": 40,
         "file_size": 51059
     },
     "deprecatedCID_cid": {
-        "length": 16267,
+        "length": 13422,
         "file_size": 423443
     },
     "deprecatedCompID_compid": {
-        "length": 4370,
+        "length": 4369,
         "file_size": 89832
     },
     "deprecatedRID_rid": {
-        "length": 53413,
+        "length": 49010,
         "file_size": 1437122
     },
     "inchikey_cid": {
-        "length": 332146,
+        "length": 332114,
         "file_size": 20071352
     },
     "template_reactions": {
diff --git a/tests/test_rrCache.py b/tests/test_rrCache.py
@@ -25,7 +25,7 @@
 
 class Test_rrCache(TestCase):
 
-    mnx_version = '4.4'
+    mnx_version = '3.1'
     outdir = f'cache-{mnx_version}'
     cache = rrCache(attrs=None, mnx_version=mnx_version, interactive=False)
 

Original file line number	Diff line number	Diff line change
`@@ -31,7 +31,7 @@`
`31`	`31`	`}`
`32`	`32`	`},`
`33`	`33`	`"misc": {`
`34`		`- "url": "https://gitlab.com/breakthewall/rrcache-data/-/raw/master/",`
	`34`	`+ "url": "https://gitlab.com/breakthewall/rrcache-data/-/raw/master/input_cache/mnx_3.1/",`
`35`	`35`	`"files": {`
`36`	`36`	`"MNXM_replacement_20190524.csv": "0ffd5da832f9be057b19ca6a813a5ed3f53d7b6c247513f117450a63f5b34deb86de68ecbb5ed765ac6c3417f8976c4e39590a4dd18275351a076de863e6bfa9"`
`37`	`37`	`}`
Original file line number	Diff line number	Diff line change
`@@ -1,7 +1,7 @@`
`1`	`1`	`{`
`2`	`2`	`"MNXM2": {`
`3`	`3`	`"formula": "H2O",`
`4`		`- "smiles": "O",`
	`4`	`+ "smiles": "[H]O[H]",`
`5`	`5`	`"inchi": "InChI=1S/H2O/h1H2",`
`6`	`6`	`"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",`
`7`	`7`	`"cid": "MNXM2",`